Daily Papers

3D Gaussian Splatting has emerged as an efficient photorealistic novel view synthesis method. However, its reliance on sparse Structure-from-Motion (SfM) point clouds consistently compromises the scene reconstruction quality. To address these limitations, this paper proposes a novel 3D reconstruction framework Gaussian Processes Gaussian Splatting (GP-GS), where a multi-output Gaussian Process model is developed to achieve adaptive and uncertainty-guided densification of sparse SfM point clouds. Specifically, we propose a dynamic sampling and filtering pipeline that adaptively expands the SfM point clouds by leveraging GP-based predictions to infer new candidate points from the input 2D pixels and depth maps. The pipeline utilizes uncertainty estimates to guide the pruning of high-variance predictions, ensuring geometric consistency and enabling the generation of dense point clouds. The densified point clouds provide high-quality initial 3D Gaussians to enhance reconstruction performance. Extensive experiments conducted on synthetic and real-world datasets across various scales validate the effectiveness and practicality of the proposed framework.

Accurately predicting the future would be an important milestone in the capabilities of artificial intelligence. However, research on the ability of large language models to provide probabilistic predictions about future events remains nascent. To empirically test this ability, we enrolled OpenAI's state-of-the-art large language model, GPT-4, in a three-month forecasting tournament hosted on the Metaculus platform. The tournament, running from July to October 2023, attracted 843 participants and covered diverse topics including Big Tech, U.S. politics, viral outbreaks, and the Ukraine conflict. Focusing on binary forecasts, we show that GPT-4's probabilistic forecasts are significantly less accurate than the median human-crowd forecasts. We find that GPT-4's forecasts did not significantly differ from the no-information forecasting strategy of assigning a 50% probability to every question. We explore a potential explanation, that GPT-4 might be predisposed to predict probabilities close to the midpoint of the scale, but our data do not support this hypothesis. Overall, we find that GPT-4 significantly underperforms in real-world predictive tasks compared to median human-crowd forecasts. A potential explanation for this underperformance is that in real-world forecasting tournaments, the true answers are genuinely unknown at the time of prediction; unlike in other benchmark tasks like professional exams or time series forecasting, where strong performance may at least partly be due to the answers being memorized from the training data. This makes real-world forecasting tournaments an ideal environment for testing the generalized reasoning and prediction capabilities of artificial intelligence going forward.

Recent efforts have been dedicated to enhancing time series forecasting accuracy by introducing advanced network architectures and self-supervised pretraining strategies. Nevertheless, existing approaches still exhibit two critical drawbacks. Firstly, these methods often rely on a single dataset for training, limiting the model's generalizability due to the restricted scale of the training data. Secondly, the one-step generation schema is widely followed, which necessitates a customized forecasting head and overlooks the temporal dependencies in the output series, and also leads to increased training costs under different horizon length settings. To address these issues, we propose a novel generative pretrained hierarchical transformer architecture for forecasting, named GPHT. There are two aspects of key designs in GPHT. On the one hand, we advocate for constructing a mixed dataset for pretraining our model, comprising various datasets from diverse data scenarios. This approach significantly expands the scale of training data, allowing our model to uncover commonalities in time series data and facilitating improved transfer to specific datasets. On the other hand, GPHT employs an auto-regressive forecasting approach under the channel-independent assumption, effectively modeling temporal dependencies in the output series. Importantly, no customized forecasting head is required, enabling a single model to forecast at arbitrary horizon settings. We conduct sufficient experiments on eight datasets with mainstream self-supervised pretraining models and supervised models. The results demonstrated that GPHT surpasses the baseline models across various fine-tuning and zero/few-shot learning settings in the traditional long-term forecasting task, providing support for verifying the feasibility of pretrained time series large models.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

This work introduces the Efficient Transformed Gaussian Process (ETGP), a new way of creating C stochastic processes characterized by: 1) the C processes are non-stationary, 2) the C processes are dependent by construction without needing a mixing matrix, 3) training and making predictions is very efficient since the number of Gaussian Processes (GP) operations (e.g. inverting the inducing point's covariance matrix) do not depend on the number of processes. This makes the ETGP particularly suited for multi-class problems with a very large number of classes, which are the problems studied in this work. ETGPs exploit the recently proposed Transformed Gaussian Process (TGP), a stochastic process specified by transforming a Gaussian Process using an invertible transformation. However, unlike TGPs, ETGPs are constructed by transforming a single sample from a GP using C invertible transformations. We derive an efficient sparse variational inference algorithm for the proposed model and demonstrate its utility in 5 classification tasks which include low/medium/large datasets and a different number of classes, ranging from just a few to hundreds. Our results show that ETGPs, in general, outperform state-of-the-art methods for multi-class classification based on GPs, and have a lower computational cost (around one order of magnitude smaller).

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter beta is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying beta. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.

We present a novel stochastic variational Gaussian process (GP) inference method, based on a posterior over a learnable set of weighted pseudo input-output points (coresets). Instead of a free-form variational family, the proposed coreset-based, variational tempered family for GPs (CVTGP) is defined in terms of the GP prior and the data-likelihood; hence, accommodating the modeling inductive biases. We derive CVTGP's lower bound for the log-marginal likelihood via marginalization of the proposed posterior over latent GP coreset variables, and show it is amenable to stochastic optimization. CVTGP reduces the learnable parameter size to O(M), enjoys numerical stability, and maintains O(M^3) time- and O(M^2) space-complexity, by leveraging a coreset-based tempered posterior that, in turn, provides sparse and explainable representations of the data. Results on simulated and real-world regression problems with Gaussian observation noise validate that CVTGP provides better evidence lower-bound estimates and predictive root mean squared error than alternative stochastic GP inference methods.

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation -- crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

Generalist foundation models such as GPT-4 have displayed surprising capabilities in a wide variety of domains and tasks. Yet, there is a prevalent assumption that they cannot match specialist capabilities of fine-tuned models. For example, most explorations to date on medical competency benchmarks have leveraged domain-specific training, as exemplified by efforts on BioGPT and Med-PaLM. We build on a prior study of GPT-4's capabilities on medical challenge benchmarks in the absence of special training. Rather than using simple prompting to highlight the model's out-of-the-box capabilities, we perform a systematic exploration of prompt engineering. We find that prompting innovation can unlock deeper specialist capabilities and show that GPT-4 easily tops prior leading results for medical benchmarks. The prompting methods we explore are general purpose, and make no specific use of domain expertise, removing the need for expert-curated content. Our experimental design carefully controls for overfitting during the prompt engineering process. We introduce Medprompt, based on a composition of several prompting strategies. With Medprompt, GPT-4 achieves state-of-the-art results on all nine of the benchmark datasets in the MultiMedQA suite. The method outperforms leading specialist models such as Med-PaLM 2 by a significant margin with an order of magnitude fewer calls to the model. Steering GPT-4 with Medprompt achieves a 27% reduction in error rate on the MedQA dataset over the best methods to date achieved with specialist models and surpasses a score of 90% for the first time. Beyond medical problems, we show the power of Medprompt to generalize to other domains and provide evidence for the broad applicability of the approach via studies of the strategy on exams in electrical engineering, machine learning, philosophy, accounting, law, nursing, and clinical psychology.

The way people respond to messaging from public health organizations on social media can provide insight into public perceptions on critical health issues, especially during a global crisis such as COVID-19. It could be valuable for high-impact organizations such as the US Centers for Disease Control and Prevention (CDC) or the World Health Organization (WHO) to understand how these perceptions impact reception of messaging on health policy recommendations. We collect two datasets of public health messages and their responses from Twitter relating to COVID-19 and Vaccines, and introduce a predictive method which can be used to explore the potential reception of such messages. Specifically, we harness a generative model (GPT-2) to directly predict probable future responses and demonstrate how it can be used to optimize expected reception of important health guidance. Finally, we introduce a novel evaluation scheme with extensive statistical testing which allows us to conclude that our models capture the semantics and sentiment found in actual public health responses.

It is of great significance to estimate the performance of a given model architecture without training in the application of Neural Architecture Search (NAS) as it may take a lot of time to evaluate the performance of an architecture. In this paper, a novel NAS framework called GP-NAS-ensemble is proposed to predict the performance of a neural network architecture with a small training dataset. We make several improvements on the GP-NAS model to make it share the advantage of ensemble learning methods. Our method ranks second in the CVPR2022 second lightweight NAS challenge performance prediction track.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Systems based on artificial neural networks (ANNs) have achieved state-of-the-art results in many natural language processing tasks. Although ANNs do not require manually engineered features, ANNs have many hyperparameters to be optimized. The choice of hyperparameters significantly impacts models' performances. However, the ANN hyperparameters are typically chosen by manual, grid, or random search, which either requires expert experiences or is computationally expensive. Recent approaches based on Bayesian optimization using Gaussian processes (GPs) is a more systematic way to automatically pinpoint optimal or near-optimal machine learning hyperparameters. Using a previously published ANN model yielding state-of-the-art results for dialog act classification, we demonstrate that optimizing hyperparameters using GP further improves the results, and reduces the computational time by a factor of 4 compared to a random search. Therefore it is a useful technique for tuning ANN models to yield the best performances for natural language processing tasks.

In Machine Learning, a benchmark refers to an ensemble of datasets associated with one or multiple metrics together with a way to aggregate different systems performances. They are instrumental in (i) assessing the progress of new methods along different axes and (ii) selecting the best systems for practical use. This is particularly the case for NLP with the development of large pre-trained models (e.g. GPT, BERT) that are expected to generalize well on a variety of tasks. While the community mainly focused on developing new datasets and metrics, there has been little interest in the aggregation procedure, which is often reduced to a simple average over various performance measures. However, this procedure can be problematic when the metrics are on a different scale, which may lead to spurious conclusions. This paper proposes a new procedure to rank systems based on their performance across different tasks. Motivated by the social choice theory, the final system ordering is obtained through aggregating the rankings induced by each task and is theoretically grounded. We conduct extensive numerical experiments (on over 270k scores) to assess the soundness of our approach both on synthetic and real scores (e.g. GLUE, EXTREM, SEVAL, TAC, FLICKR). In particular, we show that our method yields different conclusions on state-of-the-art systems than the mean-aggregation procedure while being both more reliable and robust.

Large language models (LLMs) have demonstrated remarkable capabilities in natural language understanding and generation across various domains, including medicine. We present a comprehensive evaluation of GPT-4, a state-of-the-art LLM, on medical competency examinations and benchmark datasets. GPT-4 is a general-purpose model that is not specialized for medical problems through training or engineered to solve clinical tasks. Our analysis covers two sets of official practice materials for the USMLE, a three-step examination program used to assess clinical competency and grant licensure in the United States. We also evaluate performance on the MultiMedQA suite of benchmark datasets. Beyond measuring model performance, experiments were conducted to investigate the influence of test questions containing both text and images on model performance, probe for memorization of content during training, and study probability calibration, which is of critical importance in high-stakes applications like medicine. Our results show that GPT-4, without any specialized prompt crafting, exceeds the passing score on USMLE by over 20 points and outperforms earlier general-purpose models (GPT-3.5) as well as models specifically fine-tuned on medical knowledge (Med-PaLM, a prompt-tuned version of Flan-PaLM 540B). In addition, GPT-4 is significantly better calibrated than GPT-3.5, demonstrating a much-improved ability to predict the likelihood that its answers are correct. We also explore the behavior of the model qualitatively through a case study that shows the ability of GPT-4 to explain medical reasoning, personalize explanations to students, and interactively craft new counterfactual scenarios around a medical case. Implications of the findings are discussed for potential uses of GPT-4 in medical education, assessment, and clinical practice, with appropriate attention to challenges of accuracy and safety.

In this paper, we introduce TimeGPT, the first foundation model for time series, capable of generating accurate predictions for diverse datasets not seen during training. We evaluate our pre-trained model against established statistical, machine learning, and deep learning methods, demonstrating that TimeGPT zero-shot inference excels in performance, efficiency, and simplicity. Our study provides compelling evidence that insights from other domains of artificial intelligence can be effectively applied to time series analysis. We conclude that large-scale time series models offer an exciting opportunity to democratize access to precise predictions and reduce uncertainty by leveraging the capabilities of contemporary advancements in deep learning.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

The "Reversal Curse" refers to the scenario where auto-regressive decoder large language models (LLMs), such as ChatGPT, trained on "A is B" fail to learn "B is A", demonstrating a basic failure of logical deduction. This raises a red flag in the use of GPT models for certain general tasks such as constructing knowledge graphs, considering their adherence to this symmetric principle. In our study, we examined a bidirectional LLM, BERT, and found that it is immune to the reversal curse. Driven by ongoing efforts to construct biomedical knowledge graphs with LLMs, we also embarked on evaluating more complex but essential deductive reasoning capabilities. This process included first training encoder and decoder language models to master the intersection (cap) and union (cup) operations on two sets and then moving on to assess their capability to infer different combinations of union (cup) and intersection (cap) operations on three newly created sets. The findings showed that while both encoder and decoder language models, trained for tasks involving two sets (union/intersection), were proficient in such scenarios, they encountered difficulties when dealing with operations that included three sets (various combinations of union and intersection). Our research highlights the distinct characteristics of encoder and decoder models in simple and complex logical reasoning. In practice, the choice between BERT and GPT should be guided by the specific requirements and nature of the task at hand, leveraging their respective strengths in bidirectional context comprehension and sequence prediction.

We developed a benchmark set to assess the generalization of state-of-the-art large language models on problems beyond linguistic tasks and evaluate it on a systematic progression of GPT models (GPT-3.5, GPT-4, GPT-4o, GPT-4o-mini). Using simple games like Tic-Tac-Toe, Connect Four, Battleship, and a Shape Recognition Game, all encoded in ASCII, we test strategic capabilities and spatial reasoning, core abilities any artificial intelligence would need to master for solving problems in chemistry. To probe generalization, we introduce two new games for spatial logic: LEGO Connect Language (LCL) and Guess-the-SMILES (GtS), a operationally simple chemistry benchmark. Our results show that GPT models provide meaningful responses for several tasks but, generally, perform poorly. A systematic performance progression with increased model capabilities (GPT-3.5, GPT-4, GPT-4o) is only observed for 4 out of the 7 benchmark tasks. All models consistently struggle with Battleship, LCL, and GtS. This suggests that while GPT models can emulate conversational proficiency and basic rule comprehension, they have limited generalization with respect to strategy and spatial reasoning. Particularly poor performance is observed for interpreting molecular graphs when encoded in ASCII. The results provided by our open-source benchmark suite (https://github.com/BlueVelvetSackOfGoldPotatoes/child-play{ChildPlay GitHub Repository}) caution against claims of emergent intelligence in GPT models, which appear more specialized than general.

We tasked 16 state-of-the-art large language models (LLMs) with estimating the likelihood of Artificial General Intelligence (AGI) emerging by 2030. To assess the quality of these forecasts, we implemented an automated peer review process (LLM-PR). The LLMs' estimates varied widely, ranging from 3% (Reka- Core) to 47.6% (GPT-4o), with a median of 12.5%. These estimates closely align with a recent expert survey that projected a 10% likelihood of AGI by 2027, underscoring the relevance of LLMs in forecasting complex, speculative scenarios. The LLM-PR process demonstrated strong reliability, evidenced by a high Intraclass Correlation Coefficient (ICC = 0.79), reflecting notable consistency in scoring across the models. Among the models, Pplx-70b-online emerged as the top performer, while Gemini-1.5-pro-api ranked the lowest. A cross-comparison with external benchmarks, such as LMSYS Chatbot Arena, revealed that LLM rankings remained consistent across different evaluation methods, suggesting that existing benchmarks may not encapsulate some of the skills relevant for AGI prediction. We further explored the use of weighting schemes based on external benchmarks, optimizing the alignment of LLMs' predictions with human expert forecasts. This analysis led to the development of a new, 'AGI benchmark' designed to highlight performance differences in AGI-related tasks. Our findings offer insights into LLMs' capabilities in speculative, interdisciplinary forecasting tasks and emphasize the growing need for innovative evaluation frameworks for assessing AI performance in complex, uncertain real-world scenarios.

We present a data-driven approach for forecasting global weather using graph neural networks. The system learns to step forward the current 3D atmospheric state by six hours, and multiple steps are chained together to produce skillful forecasts going out several days into the future. The underlying model is trained on reanalysis data from ERA5 or forecast data from GFS. Test performance on metrics such as Z500 (geopotential height) and T850 (temperature) improves upon previous data-driven approaches and is comparable to operational, full-resolution, physical models from GFS and ECMWF, at least when evaluated on 1-degree scales and when using reanalysis initial conditions. We also show results from connecting this data-driven model to live, operational forecasts from GFS.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

If machine learning models were to achieve superhuman abilities at various reasoning or decision-making tasks, how would we go about evaluating such models, given that humans would necessarily be poor proxies for ground truth? In this paper, we propose a framework for evaluating superhuman models via consistency checks. Our premise is that while the correctness of superhuman decisions may be impossible to evaluate, we can still surface mistakes if the model's decisions fail to satisfy certain logical, human-interpretable rules. We instantiate our framework on three tasks where correctness of decisions is hard to evaluate due to either superhuman model abilities, or to otherwise missing ground truth: evaluating chess positions, forecasting future events, and making legal judgments. We show that regardless of a model's (possibly superhuman) performance on these tasks, we can discover logical inconsistencies in decision making. For example: a chess engine assigning opposing valuations to semantically identical boards; GPT-4 forecasting that sports records will evolve non-monotonically over time; or an AI judge assigning bail to a defendant only after we add a felony to their criminal record.

Despite the remarkable progress in the development of predictive models for healthcare, applying these algorithms on a large scale has been challenging. Algorithms trained on a particular task, based on specific data formats available in a set of medical records, tend to not generalize well to other tasks or databases in which the data fields may differ. To address this challenge, we propose General Healthcare Predictive Framework (GenHPF), which is applicable to any EHR with minimal preprocessing for multiple prediction tasks. GenHPF resolves heterogeneity in medical codes and schemas by converting EHRs into a hierarchical textual representation while incorporating as many features as possible. To evaluate the efficacy of GenHPF, we conduct multi-task learning experiments with single-source and multi-source settings, on three publicly available EHR datasets with different schemas for 12 clinically meaningful prediction tasks. Our framework significantly outperforms baseline models that utilize domain knowledge in multi-source learning, improving average AUROC by 1.2%P in pooled learning and 2.6%P in transfer learning while also showing comparable results when trained on a single EHR dataset. Furthermore, we demonstrate that self-supervised pretraining using multi-source datasets is effective when combined with GenHPF, resulting in a 0.6%P AUROC improvement compared to models without pretraining. By eliminating the need for preprocessing and feature engineering, we believe that this work offers a solid framework for multi-task and multi-source learning that can be leveraged to speed up the scaling and usage of predictive algorithms in healthcare.

Patient recruitment is challenging for clinical trials. We introduce TrialGPT, an end-to-end framework for zero-shot patient-to-trial matching with large language models. TrialGPT comprises three modules: it first performs large-scale filtering to retrieve candidate trials (TrialGPT-Retrieval); then predicts criterion-level patient eligibility (TrialGPT-Matching); and finally generates trial-level scores (TrialGPT-Ranking). We evaluate TrialGPT on three cohorts of 183 synthetic patients with over 75,000 trial annotations. TrialGPT-Retrieval can recall over 90% of relevant trials using less than 6% of the initial collection. Manual evaluations on 1,015 patient-criterion pairs show that TrialGPT-Matching achieves an accuracy of 87.3% with faithful explanations, close to the expert performance. The TrialGPT-Ranking scores are highly correlated with human judgments and outperform the best-competing models by 43.8% in ranking and excluding trials. Furthermore, our user study reveals that TrialGPT can reduce the screening time by 42.6% in patient recruitment. Overall, these results have demonstrated promising opportunities for patient-to-trial matching with TrialGPT.

We consider non-clairvoyant scheduling with online precedence constraints, where an algorithm is oblivious to any job dependencies and learns about a job only if all of its predecessors have been completed. Given strong impossibility results in classical competitive analysis, we investigate the problem in a learning-augmented setting, where an algorithm has access to predictions without any quality guarantee. We discuss different prediction models: novel problem-specific models as well as general ones, which have been proposed in previous works. We present lower bounds and algorithmic upper bounds for different precedence topologies, and thereby give a structured overview on which and how additional (possibly erroneous) information helps for designing better algorithms. Along the way, we also improve bounds on traditional competitive ratios for existing algorithms.

Multivariate probabilistic time series forecasts are commonly evaluated via proper scoring rules, i.e., functions that are minimal in expectation for the ground-truth distribution. However, this property is not sufficient to guarantee good discrimination in the non-asymptotic regime. In this paper, we provide the first systematic finite-sample study of proper scoring rules for time-series forecasting evaluation. Through a power analysis, we identify the "region of reliability" of a scoring rule, i.e., the set of practical conditions where it can be relied on to identify forecasting errors. We carry out our analysis on a comprehensive synthetic benchmark, specifically designed to test several key discrepancies between ground-truth and forecast distributions, and we gauge the generalizability of our findings to real-world tasks with an application to an electricity production problem. Our results reveal critical shortcomings in the evaluation of multivariate probabilistic forecasts as commonly performed in the literature.

Clinical predictive models often rely on patients' electronic health records (EHR), but integrating medical knowledge to enhance predictions and decision-making is challenging. This is because personalized predictions require personalized knowledge graphs (KGs), which are difficult to generate from patient EHR data. To address this, we propose GraphCare, an open-world framework that uses external KGs to improve EHR-based predictions. Our method extracts knowledge from large language models (LLMs) and external biomedical KGs to build patient-specific KGs, which are then used to train our proposed Bi-attention AugmenTed (BAT) graph neural network (GNN) for healthcare predictions. On two public datasets, MIMIC-III and MIMIC-IV, GraphCare surpasses baselines in four vital healthcare prediction tasks: mortality, readmission, length of stay (LOS), and drug recommendation. On MIMIC-III, it boosts AUROC by 17.6\% and 6.6\% for mortality and readmission, and F1-score by 7.9\% and 10.8\% for LOS and drug recommendation, respectively. Notably, GraphCare demonstrates a substantial edge in scenarios with limited data availability. Our findings highlight the potential of using external KGs in healthcare prediction tasks and demonstrate the promise of GraphCare in generating personalized KGs for promoting personalized medicine.

Generalist Large Language Models (LLMs), such as GPT-4, have shown considerable promise in various domains, including medical diagnosis. Rare diseases, affecting approximately 300 million people worldwide, often have unsatisfactory clinical diagnosis rates primarily due to a lack of experienced physicians and the complexity of differentiating among many rare diseases. In this context, recent news such as "ChatGPT correctly diagnosed a 4-year-old's rare disease after 17 doctors failed" underscore LLMs' potential, yet underexplored, role in clinically diagnosing rare diseases. To bridge this research gap, we introduce RareBench, a pioneering benchmark designed to systematically evaluate the capabilities of LLMs on 4 critical dimensions within the realm of rare diseases. Meanwhile, we have compiled the largest open-source dataset on rare disease patients, establishing a benchmark for future studies in this domain. To facilitate differential diagnosis of rare diseases, we develop a dynamic few-shot prompt methodology, leveraging a comprehensive rare disease knowledge graph synthesized from multiple knowledge bases, significantly enhancing LLMs' diagnostic performance. Moreover, we present an exhaustive comparative study of GPT-4's diagnostic capabilities against those of specialist physicians. Our experimental findings underscore the promising potential of integrating LLMs into the clinical diagnostic process for rare diseases. This paves the way for exciting possibilities in future advancements in this field.

We show that a GPT-3 model can learn to express uncertainty about its own answers in natural language -- without use of model logits. When given a question, the model generates both an answer and a level of confidence (e.g. "90% confidence" or "high confidence"). These levels map to probabilities that are well calibrated. The model also remains moderately calibrated under distribution shift, and is sensitive to uncertainty in its own answers, rather than imitating human examples. To our knowledge, this is the first time a model has been shown to express calibrated uncertainty about its own answers in natural language. For testing calibration, we introduce the CalibratedMath suite of tasks. We compare the calibration of uncertainty expressed in words ("verbalized probability") to uncertainty extracted from model logits. Both kinds of uncertainty are capable of generalizing calibration under distribution shift. We also provide evidence that GPT-3's ability to generalize calibration depends on pre-trained latent representations that correlate with epistemic uncertainty over its answers.

Generalized Category Discovery (GCD) aims to discover novel categories in unlabelled datasets using knowledge learned from labelled samples. Previous studies argued that parametric classifiers are prone to overfitting to seen categories, and endorsed using a non-parametric classifier formed with semi-supervised k-means. However, in this study, we investigate the failure of parametric classifiers, verify the effectiveness of previous design choices when high-quality supervision is available, and identify unreliable pseudo-labels as a key problem. We demonstrate that two prediction biases exist: the classifier tends to predict seen classes more often, and produces an imbalanced distribution across seen and novel categories. Based on these findings, we propose a simple yet effective parametric classification method that benefits from entropy regularisation, achieves state-of-the-art performance on multiple GCD benchmarks and shows strong robustness to unknown class numbers. We hope the investigation and proposed simple framework can serve as a strong baseline to facilitate future studies in this field. Our code is available at: https://github.com/CVMI-Lab/SimGCD.

Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second order boosting implemented in popular packages like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural network based models for sampling.

Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

Probabilistic forecasting is crucial to decision-making under uncertainty about future weather. The dominant approach is to use an ensemble of forecasts to represent and quantify uncertainty in operational numerical weather prediction. However, generating ensembles is computationally costly. In this paper, we propose to generate ensemble forecasts at scale by leveraging recent advances in generative artificial intelligence. Our approach learns a data-driven probabilistic diffusion model from the 5-member ensemble GEFS reforecast dataset. The model can then be sampled efficiently to produce realistic weather forecasts, conditioned on a few members of the operational GEFS forecasting system. The generated ensembles have similar predictive skill as the full GEFS 31-member ensemble, evaluated against ERA5 reanalysis, and emulate well the statistics of large physics-based ensembles. We also apply the same methodology to developing a diffusion model for generative post-processing: the model directly learns to correct biases present in the emulated forecasting system by leveraging reanalysis data as labels during training. Ensembles from this generative post-processing model show greater reliability and accuracy, particularly in extreme event classification. In general, they are more reliable and forecast the probability of extreme weather more accurately than the GEFS operational ensemble. Our models achieve these results at less than 1/10th of the computational cost incurred by the operational GEFS system.

We propose two approaches to extend the notion of knowledge distillation to Gaussian Process Regression (GPR) and Gaussian Process Classification (GPC); data-centric and distribution-centric. The data-centric approach resembles most current distillation techniques for machine learning, and refits a model on deterministic predictions from the teacher, while the distribution-centric approach, re-uses the full probabilistic posterior for the next iteration. By analyzing the properties of these approaches, we show that the data-centric approach for GPR closely relates to known results for self-distillation of kernel ridge regression and that the distribution-centric approach for GPR corresponds to ordinary GPR with a very particular choice of hyperparameters. Furthermore, we demonstrate that the distribution-centric approach for GPC approximately corresponds to data duplication and a particular scaling of the covariance and that the data-centric approach for GPC requires redefining the model from a Binomial likelihood to a continuous Bernoulli likelihood to be well-specified. To the best of our knowledge, our proposed approaches are the first to formulate knowledge distillation specifically for Gaussian Process models.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

Databases of electronic health records (EHRs) are increasingly used to inform clinical decisions. Machine learning methods can find patterns in EHRs that are predictive of future adverse outcomes. However, statistical models may be built upon patterns of health-seeking behavior that vary across patient subpopulations, leading to poor predictive performance when training on one patient population and predicting on another. This note proposes two tests to better measure and understand model generalization. We use these tests to compare models derived from two data sources: (i) historical medical records, and (ii) electrocardiogram (EKG) waveforms. In a predictive task, we show that EKG-based models can be more stable than EHR-based models across different patient populations.

Predictive Coding (PC) is a theoretical framework in cognitive science suggesting that the human brain processes cognition through spatiotemporal prediction of the visual world. Existing studies have developed spatiotemporal prediction neural networks based on the PC theory, emulating its two core mechanisms: Correcting predictions from residuals and hierarchical learning. However, these models do not show the enhancement of prediction skills on real-world forecasting tasks and ignore the Precision Weighting mechanism of PC theory. The precision weighting mechanism posits that the brain allocates more attention to signals with lower precision, contributing to the cognitive ability of human brains. This work introduces the Cognitive Diffusion Probabilistic Models (CogDPM), which demonstrate the connection between diffusion probabilistic models and PC theory. CogDPM features a precision estimation method based on the hierarchical sampling capabilities of diffusion models and weight the guidance with precision weights estimated by the inherent property of diffusion models. We experimentally show that the precision weights effectively estimate the data predictability. We apply CogDPM to real-world prediction tasks using the United Kindom precipitation and ERA surface wind datasets. Our results demonstrate that CogDPM outperforms both existing domain-specific operational models and general deep prediction models by providing more proficient forecasting.

Machine learning models are often trained to predict the outcome resulting from a human decision. For example, if a doctor decides to test a patient for disease, will the patient test positive? A challenge is that historical decision-making determines whether the outcome is observed: we only observe test outcomes for patients doctors historically tested. Untested patients, for whom outcomes are unobserved, may differ from tested patients along observed and unobserved dimensions. We propose a Bayesian model class which captures this setting. The purpose of the model is to accurately estimate risk for both tested and untested patients. Estimating this model is challenging due to the wide range of possibilities for untested patients. To address this, we propose two domain constraints which are plausible in health settings: a prevalence constraint, where the overall disease prevalence is known, and an expertise constraint, where the human decision-maker deviates from purely risk-based decision-making only along a constrained feature set. We show theoretically and on synthetic data that domain constraints improve parameter inference. We apply our model to a case study of cancer risk prediction, showing that the model's inferred risk predicts cancer diagnoses, its inferred testing policy captures known public health policies, and it can identify suboptimalities in test allocation. Though our case study is in healthcare, our analysis reveals a general class of domain constraints which can improve model estimation in many settings.

Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential solutions to these challenges. One promising algorithm is DrugGPT, a transformer-based model, that generates small molecules for input protein sequences. Although promising, it generates both chemically valid and invalid structures and does not incorporate the features of approved drugs, resulting in time-consuming and inefficient drug discovery. To address these issues, we introduce DrugGen, an enhanced model based on the DrugGPT structure. DrugGen is fine-tuned on approved drug-target interactions and optimized with proximal policy optimization. By giving reward feedback from protein-ligand binding affinity prediction using pre-trained transformers (PLAPT) and a customized invalid structure assessor, DrugGen significantly improves performance. Evaluation across multiple targets demonstrated that DrugGen achieves 100% valid structure generation compared to 95.5% with DrugGPT and produced molecules with higher predicted binding affinities (7.22 [6.30-8.07]) compared to DrugGPT (5.81 [4.97-6.63]) while maintaining diversity and novelty. Docking simulations further validate its ability to generate molecules targeting binding sites effectively. For example, in the case of fatty acid-binding protein 5 (FABP5), DrugGen generated molecules with superior docking scores (FABP5/11, -9.537 and FABP5/5, -8.399) compared to the reference molecule (Palmitic acid, -6.177). Beyond lead compound generation, DrugGen also shows potential for drug repositioning and creating novel pharmacophores for existing targets. By producing high-quality small molecules, DrugGen provides a high-performance medium for advancing pharmaceutical research and drug discovery.

Influence estimation analyzes how changes to the training data can lead to different model predictions; this analysis can help us better understand these predictions, the models making those predictions, and the data sets they're trained on. However, most influence-estimation techniques are designed for deep learning models with continuous parameters. Gradient-boosted decision trees (GBDTs) are a powerful and widely-used class of models; however, these models are black boxes with opaque decision-making processes. In the pursuit of better understanding GBDT predictions and generally improving these models, we adapt recent and popular influence-estimation methods designed for deep learning models to GBDTs. Specifically, we adapt representer-point methods and TracIn, denoting our new methods TREX and BoostIn, respectively; source code is available at https://github.com/jjbrophy47/tree_influence. We compare these methods to LeafInfluence and other baselines using 5 different evaluation measures on 22 real-world data sets with 4 popular GBDT implementations. These experiments give us a comprehensive overview of how different approaches to influence estimation work in GBDT models. We find BoostIn is an efficient influence-estimation method for GBDTs that performs equally well or better than existing work while being four orders of magnitude faster. Our evaluation also suggests the gold-standard approach of leave-one-out (LOO) retraining consistently identifies the single-most influential training example but performs poorly at finding the most influential set of training examples for a given target prediction.

The success of the GPT series proves that GPT can extract general information from sequences, thereby benefiting all downstream tasks. This motivates us to use pre-trained models to explore the hidden information in DNA sequences. However, data and task requirements in DNA sequence analysis are complexity and diversity as DNA relevant data includes different types of information, such as sequences, expression levels, etc, while there is currently no model specifically designed for these characteristics. Hereby, we present DNAGPT, a generalized foundation model pre-trained on over 10 billion base pairs from 9 species which can be fine-tuned for any DNA sequence analysis task. Our model can simultaneously process or output DNA sequences and numbers. In addition, our unique token design allows users to design prompts according to their own task requirements, making it applicable to any type of task. We have evaluated our model on classification, regression, and generation tasks. We demonstrate that DNAGPT benefits from pre-training, and therefore can bring performance gains to any downstream task. Our model is not only a new attempt in the field of genomes analysis, but also provides a new direction for the application of foundation models in biology.

Data augmentation techniques are widely used for enhancing the performance of machine learning models by tackling class imbalance issues and data sparsity. State-of-the-art generative language models have been shown to provide significant gains across different NLP tasks. However, their applicability to data augmentation for text classification tasks in few-shot settings have not been fully explored, especially for specialised domains. In this paper, we leverage GPT-2 (Radford A et al, 2019) for generating artificial training instances in order to improve classification performance. Our aim is to analyse the impact the selection process of seed training examples have over the quality of GPT-generated samples and consequently the classifier performance. We perform experiments with several seed selection strategies that, among others, exploit class hierarchical structures and domain expert selection. Our results show that fine-tuning GPT-2 in a handful of label instances leads to consistent classification improvements and outperform competitive baselines. Finally, we show that guiding this process through domain expert selection can lead to further improvements, which opens up interesting research avenues for combining generative models and active learning.

Competitions play an invaluable role in the field of forecasting, as exemplified through the recent M4 competition. The competition received attention from both academics and practitioners and sparked discussions around the representativeness of the data for business forecasting. Several competitions featuring real-life business forecasting tasks on the Kaggle platform has, however, been largely ignored by the academic community. We believe the learnings from these competitions have much to offer to the forecasting community and provide a review of the results from six Kaggle competitions. We find that most of the Kaggle datasets are characterized by higher intermittence and entropy than the M-competitions and that global ensemble models tend to outperform local single models. Furthermore, we find the strong performance of gradient boosted decision trees, increasing success of neural networks for forecasting, and a variety of techniques for adapting machine learning models to the forecasting task.

Decision-makers are often experts of their domain and take actions based on their domain knowledge. Doctors, for instance, may prescribe treatments by predicting the likely outcome of each available treatment. Actions of an expert thus naturally encode part of their domain knowledge, and can help make inferences within the same domain: Knowing doctors try to prescribe the best treatment for their patients, we can tell treatments prescribed more frequently are likely to be more effective. Yet in machine learning, the fact that most decision-makers are experts is often overlooked, and "expertise" is seldom leveraged as an inductive bias. This is especially true for the literature on treatment effect estimation, where often the only assumption made about actions is that of overlap. In this paper, we argue that expertise - particularly the type of expertise the decision-makers of a domain are likely to have - can be informative in designing and selecting methods for treatment effect estimation. We formally define two types of expertise, predictive and prognostic, and demonstrate empirically that: (i) the prominent type of expertise in a domain significantly influences the performance of different methods in treatment effect estimation, and (ii) it is possible to predict the type of expertise present in a dataset, which can provide a quantitative basis for model selection.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

Distribution shift presents a significant challenge in machine learning, where models often underperform during the test stage when faced with a different distribution than the one they were trained on. This paper focuses on domain shifts, which occur when the model is applied to new domains that are different from the ones it was trained on, and propose a new approach called D^3G. Unlike previous methods that aim to learn a single model that is domain invariant, D^3G leverages domain similarities based on domain metadata to learn domain-specific models. Concretely, D^3G learns a set of training-domain-specific functions during the training stage and reweights them based on domain relations during the test stage. These domain relations can be directly obtained and learned from domain metadata. Under mild assumptions, we theoretically prove that using domain relations to reweight training-domain-specific functions achieves stronger out-of-domain generalization compared to the conventional averaging approach. Empirically, we evaluate the effectiveness of D^3G using real-world datasets for tasks such as temperature regression, land use classification, and molecule-protein binding affinity prediction. Our results show that D^3G consistently outperforms state-of-the-art methods.

Prediction sets have recently been shown to be a promising strategy for quantifying the uncertainty of deep neural networks in a way that provides theoretical guarantees. However, existing techniques have largely targeted settings where the space of labels is simple, so prediction sets can be arbitrary subsets of labels. For structured prediction problems where the space of labels is exponential in size, even prediction sets containing a small fraction of all labels can be exponentially large. In the context of code generation, we propose a solution that considers a restricted set of prediction sets that can compactly be represented as partial programs, which are programs with portions replaced with holes. Given a trained code generation model, our algorithm leverages a programming language's abstract syntax tree to generate a set of programs such that the correct program is in the set with high-confidence. Valuable applications of our algorithm include a Codex-style code generator with holes in uncertain parts of the generated code, which provides a partial program with theoretical guarantees. We evaluate our approach on PICARD (a T5 model for SQL semantic parsing) and Codex (a GPT model for over a dozen programming languages, including Python), demonstrating that our approach generates compact PAC prediction sets. This is the first research contribution that generates PAC prediction sets for generative code models.

International trade policies have recently garnered attention for limiting cross-border exchange of essential goods (e.g. steel, aluminum, soybeans, and beef). Since trade critically affects employment and wages, predicting future patterns of trade is a high-priority for policy makers around the world. While traditional economic models aim to be reliable predictors, we consider the possibility that Machine Learning (ML) techniques allow for better predictions to inform policy decisions. Open-government data provide the fuel to power the algorithms that can explain and forecast trade flows to inform policies. Data collected in this article describe international trade transactions and commonly associated economic factors. Machine learning (ML) models deployed include: ARIMA, GBoosting, XGBoosting, and LightGBM for predicting future trade patterns, and K-Means clustering of countries according to economic factors. Unlike short-term and subjective (straight-line) projections and medium-term (aggre-gated) projections, ML methods provide a range of data-driven and interpretable projections for individual commodities. Models, their results, and policies are introduced and evaluated for prediction quality.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Quantitative tools are increasingly appealing for decision support in healthcare, driven by the growing capabilities of advanced AI systems. However, understanding the predictive uncertainties surrounding a tool's output is crucial for decision-makers to ensure reliable and transparent decisions. In this paper, we present a case study on pulmonary nodule detection for lung cancer screening, enhancing an advanced detection model with an uncertainty quantification technique called conformal risk control (CRC). We demonstrate that prediction sets with conformal guarantees are attractive measures of predictive uncertainty in the safety-critical healthcare domain, allowing end-users to achieve arbitrary validity by trading off false positives and providing formal statistical guarantees on model performance. Among ground-truth nodules annotated by at least three radiologists, our model achieves a sensitivity that is competitive with that generally achieved by individual radiologists, with a slight increase in false positives. Furthermore, we illustrate the risks of using off-the-shelve prediction models when faced with ontological uncertainty, such as when radiologists disagree on what constitutes the ground truth on pulmonary nodules.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

We examine the potential of ChatGPT and other large language models in predicting stock market returns using news headlines. We use ChatGPT to assess whether each headline is good, bad, or neutral for firms' stock prices. We document a significantly positive correlation between ChatGPT scores and subsequent daily stock returns. We find that ChatGPT outperforms traditional sentiment analysis methods. More basic models such as GPT-1, GPT-2, and BERT cannot accurately forecast returns, indicating return predictability is an emerging capacity of complex language models. Long-short strategies based on ChatGPT-4 deliver the highest Sharpe ratio. Furthermore, we find predictability in both small and large stocks, suggesting market underreaction to company news. Predictability is stronger among smaller stocks and stocks with bad news, consistent with limits-to-arbitrage also playing an important role. Finally, we propose a new method to evaluate and understand the models' reasoning capabilities. Overall, our results suggest that incorporating advanced language models into the investment decision-making process can yield more accurate predictions and enhance the performance of quantitative trading strategies.

We introduce AutoGluon-TimeSeries - an open-source AutoML library for probabilistic time series forecasting. Focused on ease of use and robustness, AutoGluon-TimeSeries enables users to generate accurate point and quantile forecasts with just 3 lines of Python code. Built on the design philosophy of AutoGluon, AutoGluon-TimeSeries leverages ensembles of diverse forecasting models to deliver high accuracy within a short training time. AutoGluon-TimeSeries combines both conventional statistical models, machine-learning based forecasting approaches, and ensembling techniques. In our evaluation on 29 benchmark datasets, AutoGluon-TimeSeries demonstrates strong empirical performance, outperforming a range of forecasting methods in terms of both point and quantile forecast accuracy, and often even improving upon the best-in-hindsight combination of prior methods.

We study the problem of adaptively identifying patient subpopulations that benefit from a given treatment during a confirmatory clinical trial. This type of adaptive clinical trial has been thoroughly studied in biostatistics, but has been allowed only limited adaptivity so far. Here, we aim to relax classical restrictions on such designs and investigate how to incorporate ideas from the recent machine learning literature on adaptive and online experimentation to make trials more flexible and efficient. We find that the unique characteristics of the subpopulation selection problem -- most importantly that (i) one is usually interested in finding subpopulations with any treatment benefit (and not necessarily the single subgroup with largest effect) given a limited budget and that (ii) effectiveness only has to be demonstrated across the subpopulation on average -- give rise to interesting challenges and new desiderata when designing algorithmic solutions. Building on these findings, we propose AdaGGI and AdaGCPI, two meta-algorithms for subpopulation construction. We empirically investigate their performance across a range of simulation scenarios and derive insights into their (dis)advantages across different settings.

We propose a new framework for estimating generative models via an adversarial process, in which we simultaneously train two models: a generative model G that captures the data distribution, and a discriminative model D that estimates the probability that a sample came from the training data rather than G. The training procedure for G is to maximize the probability of D making a mistake. This framework corresponds to a minimax two-player game. In the space of arbitrary functions G and D, a unique solution exists, with G recovering the training data distribution and D equal to 1/2 everywhere. In the case where G and D are defined by multilayer perceptrons, the entire system can be trained with backpropagation. There is no need for any Markov chains or unrolled approximate inference networks during either training or generation of samples. Experiments demonstrate the potential of the framework through qualitative and quantitative evaluation of the generated samples.

Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy, but cannot directly use historical weather data to improve the underlying model. We introduce a machine learning-based method called "GraphCast", which can be trained directly from reanalysis data. It predicts hundreds of weather variables, over 10 days at 0.25 degree resolution globally, in under one minute. We show that GraphCast significantly outperforms the most accurate operational deterministic systems on 90% of 1380 verification targets, and its forecasts support better severe event prediction, including tropical cyclones, atmospheric rivers, and extreme temperatures. GraphCast is a key advance in accurate and efficient weather forecasting, and helps realize the promise of machine learning for modeling complex dynamical systems.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

In machine learning, generalization against distribution shifts -- where deployment conditions diverge from the training scenarios -- is crucial, particularly in fields like climate modeling, biomedicine, and autonomous driving. The emergence of foundation models, distinguished by their extensive pretraining and task versatility, has led to an increased interest in their adaptability to distribution shifts. GPT-4V(ision) acts as the most advanced publicly accessible multimodal foundation model, with extensive applications across various domains, including anomaly detection, video understanding, image generation, and medical diagnosis. However, its robustness against data distributions remains largely underexplored. Addressing this gap, this study rigorously evaluates GPT-4V's adaptability and generalization capabilities in dynamic environments, benchmarking against prominent models like CLIP and LLaVA. We delve into GPT-4V's zero-shot generalization across 13 diverse datasets spanning natural, medical, and molecular domains. We further investigate its adaptability to controlled data perturbations and examine the efficacy of in-context learning as a tool to enhance its adaptation. Our findings delineate GPT-4V's capability boundaries in distribution shifts, shedding light on its strengths and limitations across various scenarios. Importantly, this investigation contributes to our understanding of how AI foundation models generalize to distribution shifts, offering pivotal insights into their adaptability and robustness. Code is publicly available at https://github.com/jameszhou-gl/gpt-4v-distribution-shift.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Medical images and radiology reports are crucial for diagnosing medical conditions, highlighting the importance of quantitative analysis for clinical decision-making. However, the diversity and cross-source heterogeneity of these data challenge the generalizability of current data-mining methods. Multimodal large language models (MLLMs) have recently transformed many domains, significantly affecting the medical field. Notably, Gemini-Vision-series (Gemini) and GPT-4-series (GPT-4) models have epitomized a paradigm shift in Artificial General Intelligence (AGI) for computer vision, showcasing their potential in the biomedical domain. In this study, we evaluated the performance of the Gemini, GPT-4, and 4 popular large models for an exhaustive evaluation across 14 medical imaging datasets, including 5 medical imaging categories (dermatology, radiology, dentistry, ophthalmology, and endoscopy), and 3 radiology report datasets. The investigated tasks encompass disease classification, lesion segmentation, anatomical localization, disease diagnosis, report generation, and lesion detection. Our experimental results demonstrated that Gemini-series models excelled in report generation and lesion detection but faces challenges in disease classification and anatomical localization. Conversely, GPT-series models exhibited proficiency in lesion segmentation and anatomical localization but encountered difficulties in disease diagnosis and lesion detection. Additionally, both the Gemini series and GPT series contain models that have demonstrated commendable generation efficiency. While both models hold promise in reducing physician workload, alleviating pressure on limited healthcare resources, and fostering collaboration between clinical practitioners and artificial intelligence technologies, substantial enhancements and comprehensive validations remain imperative before clinical deployment.

In medical applications, deep learning methods are built to automate diagnostic tasks. However, a clinically relevant question that practitioners usually face, is how to predict the future trajectory of a disease (prognosis). Current methods for such a problem often require domain knowledge, and are complicated to apply. In this paper, we formulate the prognosis prediction problem as a one-to-many forecasting problem from multimodal data. Inspired by a clinical decision-making process with two agents -- a radiologist and a general practitioner, we model a prognosis prediction problem with two transformer-based components that share information between each other. The first block in this model aims to analyze the imaging data, and the second block leverages the internal representations of the first one as inputs, also fusing them with auxiliary patient data. We show the effectiveness of our method in predicting the development of structural knee osteoarthritis changes over time. Our results show that the proposed method outperforms the state-of-the-art baselines in terms of various performance metrics. In addition, we empirically show that the existence of the multi-agent transformers with depths of 2 is sufficient to achieve good performances. Our code is publicly available at https://github.com/MIPT-Oulu/CLIMAT.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Evaluating the general abilities of foundation models to tackle human-level tasks is a vital aspect of their development and application in the pursuit of Artificial General Intelligence (AGI). Traditional benchmarks, which rely on artificial datasets, may not accurately represent human-level capabilities. In this paper, we introduce AGIEval, a novel benchmark specifically designed to assess foundation model in the context of human-centric standardized exams, such as college entrance exams, law school admission tests, math competitions, and lawyer qualification tests. We evaluate several state-of-the-art foundation models, including GPT-4, ChatGPT, and Text-Davinci-003, using this benchmark. Impressively, GPT-4 surpasses average human performance on SAT, LSAT, and math competitions, attaining a 95% accuracy rate on the SAT Math test and a 92.5% accuracy on the English test of the Chinese national college entrance exam. This demonstrates the extraordinary performance of contemporary foundation models. In contrast, we also find that GPT-4 is less proficient in tasks that require complex reasoning or specific domain knowledge. Our comprehensive analyses of model capabilities (understanding, knowledge, reasoning, and calculation) reveal these models' strengths and limitations, providing valuable insights into future directions for enhancing their general capabilities. By concentrating on tasks pertinent to human cognition and decision-making, our benchmark delivers a more meaningful and robust evaluation of foundation models' performance in real-world scenarios. The data, code, and all model outputs are released in https://github.com/microsoft/AGIEval.

Existing neural active learning algorithms have aimed to optimize the predictive performance of neural networks (NNs) by selecting data for labelling. However, other than a good predictive performance, being robust against random parameter initializations is also a crucial requirement in safety-critical applications. To this end, we introduce our expected variance with Gaussian processes (EV-GP) criterion for neural active learning, which is theoretically guaranteed to select data points which lead to trained NNs with both (a) good predictive performances and (b) initialization robustness. Importantly, our EV-GP criterion is training-free, i.e., it does not require any training of the NN during data selection, which makes it computationally efficient. We empirically demonstrate that our EV-GP criterion is highly correlated with both initialization robustness and generalization performance, and show that it consistently outperforms baseline methods in terms of both desiderata, especially in situations with limited initial data or large batch sizes.

Understanding how deep learning models predict oncology patient risk can provide critical insights into disease progression, support clinical decision-making, and pave the way for trustworthy and data-driven precision medicine. Building on recent advances in the spatial modeling of the tumor microenvironment using graph neural networks, we present an explainable cell graph (xCG) approach for survival prediction. We validate our model on a public cohort of imaging mass cytometry (IMC) data for 416 cases of lung adenocarcinoma. We explain survival predictions in terms of known phenotypes on the cell level by computing risk attributions over cell graphs, for which we propose an efficient grid-based layer-wise relevance propagation (LRP) method. Our ablation studies highlight the importance of incorporating the cancer stage and model ensembling to improve the quality of risk estimates. Our xCG method, together with the IMC data, is made publicly available to support further research.

Decision-making, a complicated task requiring various types of abilities, presents an excellent framework for assessing Large Language Models (LLMs). Our research investigates LLMs' decision-making capabilities through the lens of a well-established field, Game Theory. We focus specifically on games that support the participation of more than two agents simultaneously. Subsequently, we introduce our framework, GAMA-Bench, including eight classical multi-agent games. We design a scoring scheme to assess a model's performance in these games quantitatively. Through GAMA-Bench, we investigate LLMs' robustness, generalizability, and enhancement strategies. Results reveal that while GPT-3.5 shows satisfying robustness, its generalizability is relatively limited. However, its performance can be improved through approaches such as Chain-of-Thought. Additionally, we conduct evaluations across various LLMs and find that GPT-4 outperforms other models on GAMA-Bench, achieving a score of 60.5. Moreover, Gemini-1.0-Pro and GPT-3.5 (0613, 1106, 0125) demonstrate similar intelligence on GAMA-Bench. The code and experimental results are made publicly available via https://github.com/CUHK-ARISE/GAMABench.

Mathematical reasoning, a core ability of human intelligence, presents unique challenges for machines in abstract thinking and logical reasoning. Recent large pre-trained language models such as GPT-3 have achieved remarkable progress on mathematical reasoning tasks written in text form, such as math word problems (MWP). However, it is unknown if the models can handle more complex problems that involve math reasoning over heterogeneous information, such as tabular data. To fill the gap, we present Tabular Math Word Problems (TabMWP), a new dataset containing 38,431 open-domain grade-level problems that require mathematical reasoning on both textual and tabular data. Each question in TabMWP is aligned with a tabular context, which is presented as an image, semi-structured text, and a structured table. There are two types of questions: free-text and multi-choice, and each problem is annotated with gold solutions to reveal the multi-step reasoning process. We evaluate different pre-trained models on TabMWP, including the GPT-3 model in a few-shot setting. As earlier studies suggest, since few-shot GPT-3 relies on the selection of in-context examples, its performance is unstable and can degrade to near chance. The unstable issue is more severe when handling complex problems like TabMWP. To mitigate this, we further propose a novel approach, PromptPG, which utilizes policy gradient to learn to select in-context examples from a small amount of training data and then constructs the corresponding prompt for the test example. Experimental results show that our method outperforms the best baseline by 5.31% on the accuracy metric and reduces the prediction variance significantly compared to random selection, which verifies its effectiveness in selecting in-context examples.

It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.

Latent Gaussian process (GP) models are widely used in neuroscience to uncover hidden state evolutions from sequential observations, mainly in neural activity recordings. While latent GP models provide a principled and powerful solution in theory, the intractable posterior in non-conjugate settings necessitates approximate inference schemes, which may lack scalability. In this work, we propose cvHM, a general inference framework for latent GP models leveraging Hida-Mat\'ern kernels and conjugate computation variational inference (CVI). With cvHM, we are able to perform variational inference of latent neural trajectories with linear time complexity for arbitrary likelihoods. The reparameterization of stationary kernels using Hida-Mat\'ern GPs helps us connect the latent variable models that encode prior assumptions through dynamical systems to those that encode trajectory assumptions through GPs. In contrast to previous work, we use bidirectional information filtering, leading to a more concise implementation. Furthermore, we employ the Whittle approximate likelihood to achieve highly efficient hyperparameter learning.

We introduce the problem of active causal structure learning with advice. In the typical well-studied setting, the learning algorithm is given the essential graph for the observational distribution and is asked to recover the underlying causal directed acyclic graph (DAG) G^* while minimizing the number of interventions made. In our setting, we are additionally given side information about G^* as advice, e.g. a DAG G purported to be G^*. We ask whether the learning algorithm can benefit from the advice when it is close to being correct, while still having worst-case guarantees even when the advice is arbitrarily bad. Our work is in the same space as the growing body of research on algorithms with predictions. When the advice is a DAG G, we design an adaptive search algorithm to recover G^* whose intervention cost is at most O(max{1, log psi}) times the cost for verifying G^*; here, psi is a distance measure between G and G^* that is upper bounded by the number of variables n, and is exactly 0 when G=G^*. Our approximation factor matches the state-of-the-art for the advice-less setting.

Epidemiologists often wish to estimate quantities that are easy to communicate and correspond to the results of realistic public health scenarios. Methods from causal inference can answer these questions. We adopt the language of potential outcomes under Rubin's original Bayesian framework and show that the parametric g-formula is easily amenable to a Bayesian approach. We show that the frequentist properties of the Bayesian g-formula suggest it improves the accuracy of estimates of causal effects in small samples or when data may be sparse. We demonstrate our approach to estimate the effect of environmental tobacco smoke on body mass index z-scores among children aged 4-9 years who were enrolled in a longitudinal birth cohort in New York, USA. We give a general algorithm and supply SAS and Stan code that can be adopted to implement our computational approach in both time-fixed and longitudinal data.

Without writing a single line of code by a human, an example Monte Carlo simulation based application for stochastic dependence modeling with copulas is developed using a state-of-the-art large language model (LLM) fine-tuned for conversations. This includes interaction with ChatGPT in natural language and using mathematical formalism, which, under careful supervision by a human-expert, led to producing a working code in MATLAB, Python and R for sampling from a given copula model, evaluation of the model's density, performing maximum likelihood estimation, optimizing the code for parallel computing for CPUs as well as for GPUs, and visualization of the computed results. In contrast to other emerging studies that assess the accuracy of LLMs like ChatGPT on tasks from a selected area, this work rather investigates ways how to achieve a successful solution of a standard statistical task in a collaboration of a human-expert and artificial intelligence (AI). Particularly, through careful prompt engineering, we separate successful solutions generated by ChatGPT from unsuccessful ones, resulting in a comprehensive list of related pros and cons. It is demonstrated that if the typical pitfalls are avoided, we can substantially benefit from collaborating with an AI partner. For example, we show that if ChatGPT is not able to provide a correct solution due to a lack of or incorrect knowledge, the human-expert can feed it with the correct knowledge, e.g., in the form of mathematical theorems and formulas, and make it to apply the gained knowledge in order to provide a solution that is correct. Such ability presents an attractive opportunity to achieve a programmed solution even for users with rather limited knowledge of programming techniques.

Machine learning (ML) recourse techniques are increasingly used in high-stakes domains, providing end users with actions to alter ML predictions, but they assume ML developers understand what input variables can be changed. However, a recourse plan's actionability is subjective and unlikely to match developers' expectations completely. We present GAM Coach, a novel open-source system that adapts integer linear programming to generate customizable counterfactual explanations for Generalized Additive Models (GAMs), and leverages interactive visualizations to enable end users to iteratively generate recourse plans meeting their needs. A quantitative user study with 41 participants shows our tool is usable and useful, and users prefer personalized recourse plans over generic plans. Through a log analysis, we explore how users discover satisfactory recourse plans, and provide empirical evidence that transparency can lead to more opportunities for everyday users to discover counterintuitive patterns in ML models. GAM Coach is available at: https://poloclub.github.io/gam-coach/.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

The recently released GPT-4 Code Interpreter has demonstrated remarkable proficiency in solving challenging math problems, primarily attributed to its ability to seamlessly reason with natural language, generate code, execute code, and continue reasoning based on the execution output. In this paper, we present a method to fine-tune open-source language models, enabling them to use code for modeling and deriving math equations and, consequently, enhancing their mathematical reasoning abilities. We propose a method of generating novel and high-quality datasets with math problems and their code-based solutions, referred to as MathCodeInstruct. Each solution interleaves natural language, code, and execution results. We also introduce a customized supervised fine-tuning and inference approach. This approach yields the MathCoder models, a family of models capable of generating code-based solutions for solving challenging math problems. Impressively, the MathCoder models achieve state-of-the-art scores among open-source LLMs on the MATH (45.2%) and GSM8K (83.9%) datasets, substantially outperforming other open-source alternatives. Notably, the MathCoder model not only surpasses ChatGPT-3.5 and PaLM-2 on GSM8K and MATH but also outperforms GPT-4 on the competition-level MATH dataset. The dataset and models will be released at https://github.com/mathllm/MathCoder.

We study counterfactual identifiability in causal models with bijective generation mechanisms (BGM), a class that generalizes several widely-used causal models in the literature. We establish their counterfactual identifiability for three common causal structures with unobserved confounding, and propose a practical learning method that casts learning a BGM as structured generative modeling. Learned BGMs enable efficient counterfactual estimation and can be obtained using a variety of deep conditional generative models. We evaluate our techniques in a visual task and demonstrate its application in a real-world video streaming simulation task.

Accurately forecasting patient arrivals at Urgent Care Clinics (UCCs) and Emergency Departments (EDs) is important for effective resourcing and patient care. However, correctly estimating patient flows is not straightforward since it depends on many drivers. The predictability of patient arrivals has recently been further complicated by the COVID-19 pandemic conditions and the resulting lockdowns. This study investigates how a suite of novel quasi-real-time variables like Google search terms, pedestrian traffic, the prevailing incidence levels of influenza, as well as the COVID-19 Alert Level indicators can both generally improve the forecasting models of patient flows and effectively adapt the models to the unfolding disruptions of pandemic conditions. This research also uniquely contributes to the body of work in this domain by employing tools from the eXplainable AI field to investigate more deeply the internal mechanics of the models than has previously been done. The Voting ensemble-based method combining machine learning and statistical techniques was the most reliable in our experiments. Our study showed that the prevailing COVID-19 Alert Level feature together with Google search terms and pedestrian traffic were effective at producing generalisable forecasts. The implications of this study are that proxy variables can effectively augment standard autoregressive features to ensure accurate forecasting of patient flows. The experiments showed that the proposed features are potentially effective model inputs for preserving forecast accuracies in the event of future pandemic outbreaks.

We study whether language models can evaluate the validity of their own claims and predict which questions they will be able to answer correctly. We first show that larger models are well-calibrated on diverse multiple choice and true/false questions when they are provided in the right format. Thus we can approach self-evaluation on open-ended sampling tasks by asking models to first propose answers, and then to evaluate the probability "P(True)" that their answers are correct. We find encouraging performance, calibration, and scaling for P(True) on a diverse array of tasks. Performance at self-evaluation further improves when we allow models to consider many of their own samples before predicting the validity of one specific possibility. Next, we investigate whether models can be trained to predict "P(IK)", the probability that "I know" the answer to a question, without reference to any particular proposed answer. Models perform well at predicting P(IK) and partially generalize across tasks, though they struggle with calibration of P(IK) on new tasks. The predicted P(IK) probabilities also increase appropriately in the presence of relevant source materials in the context, and in the presence of hints towards the solution of mathematical word problems. We hope these observations lay the groundwork for training more honest models, and for investigating how honesty generalizes to cases where models are trained on objectives other than the imitation of human writing.

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

In light of recent work on scheduling with predicted job sizes, we consider the effect of the cost of predictions in queueing systems, removing the assumption in prior research that predictions are external to the system's resources and/or cost-free. In particular, we introduce a novel approach to utilizing predictions, SkipPredict, designed to address their inherent cost. Rather than uniformly applying predictions to all jobs, we propose a tailored approach that categorizes jobs based on their prediction requirements. To achieve this, we employ one-bit "cheap predictions" to classify jobs as either short or long. SkipPredict prioritizes predicted short jobs over long jobs, and for the latter, SkipPredict applies a second round of more detailed "expensive predictions" to approximate Shortest Remaining Processing Time for these jobs. Our analysis takes into account the cost of prediction. We examine the effect of this cost for two distinct models. In the external cost model, predictions are generated by some external method without impacting job service times but incur a cost. In the server time cost model, predictions themselves require server processing time, and are scheduled on the same server as the jobs.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

The approval success rate of drug candidates is very low with the majority of failure due to safety and efficacy. Increasingly available high dimensional information on targets, drug molecules and indications provides an opportunity for ML methods to integrate multiple data modalities and better predict clinically promising drug targets. Notably, drug targets with human genetics evidence are shown to have better odds to succeed. However, a recent tensor factorization-based approach found that additional information on targets and indications might not necessarily improve the predictive accuracy. Here we revisit this approach by integrating different types of human genetics evidence collated from publicly available sources to support each target-indication pair. We use Bayesian tensor factorization to show that models incorporating all available human genetics evidence (rare disease, gene burden, common disease) modestly improves the clinical outcome prediction over models using single line of genetics evidence. We provide additional insight into the relative predictive power of different types of human genetics evidence for predicting the success of clinical outcomes.

We study the problem of online prediction, in which at each time step t, an individual x_t arrives, whose label we must predict. Each individual is associated with various groups, defined based on their features such as age, sex, race etc., which may intersect. Our goal is to make predictions that have regret guarantees not just overall but also simultaneously on each sub-sequence comprised of the members of any single group. Previous work such as [Blum & Lykouris] and [Lee et al] provide attractive regret guarantees for these problems; however, these are computationally intractable on large model classes. We show that a simple modification of the sleeping experts technique of [Blum & Lykouris] yields an efficient reduction to the well-understood problem of obtaining diminishing external regret absent group considerations. Our approach gives similar regret guarantees compared to [Blum & Lykouris]; however, we run in time linear in the number of groups, and are oracle-efficient in the hypothesis class. This in particular implies that our algorithm is efficient whenever the number of groups is polynomially bounded and the external-regret problem can be solved efficiently, an improvement on [Blum & Lykouris]'s stronger condition that the model class must be small. Our approach can handle online linear regression and online combinatorial optimization problems like online shortest paths. Beyond providing theoretical regret bounds, we evaluate this algorithm with an extensive set of experiments on synthetic data and on two real data sets -- Medical costs and the Adult income dataset, both instantiated with intersecting groups defined in terms of race, sex, and other demographic characteristics. We find that uniformly across groups, our algorithm gives substantial error improvements compared to running a standard online linear regression algorithm with no groupwise regret guarantees.

When deploying machine learning models in high-stakes real-world environments such as health care, it is crucial to accurately assess the uncertainty concerning a model's prediction on abnormal inputs. However, there is a scarcity of literature analyzing this problem on medical data, especially on mixed-type tabular data such as Electronic Health Records. We close this gap by presenting a series of tests including a large variety of contemporary uncertainty estimation techniques, in order to determine whether they are able to identify out-of-distribution (OOD) patients. In contrast to previous work, we design tests on realistic and clinically relevant OOD groups, and run experiments on real-world medical data. We find that almost all techniques fail to achieve convincing results, partly disagreeing with earlier findings.

Within the field of causal inference, we consider the problem of estimating heterogeneous treatment effects from data. We propose and validate a novel approach for learning feature representations to aid the estimation of the conditional average treatment effect or CATE. Our method focuses on an intermediate layer in a neural network trained to predict the outcome from the features. In contrast to previous approaches that encourage the distribution of representations to be treatment-invariant, we leverage a genetic algorithm that optimizes over representations useful for predicting the outcome to select those less useful for predicting the treatment. This allows us to retain information within the features useful for predicting outcome even if that information may be related to treatment assignment. We validate our method on synthetic examples and illustrate its use on a real life dataset.

The sparsity of labelled data is an obstacle to the development of Relation Extraction models and the completion of databases in various biomedical areas. While being of high interest in drug-discovery, the natural-products literature, reporting the identification of potential bioactive compounds from organisms, is a concrete example of such an overlooked topic. To mark the start of this new task, we created the first curated evaluation dataset and extracted literature items from the LOTUS database to build training sets. To this end, we developed a new sampler inspired by diversity metrics in ecology, named Greedy Maximum Entropy sampler, or GME-sampler (https://github.com/idiap/gme-sampler). The strategic optimization of both balance and diversity of the selected items in the evaluation set is important given the resource-intensive nature of manual curation. After quantifying the noise in the training set, in the form of discrepancies between the input abstracts text and the expected output labels, we explored different strategies accordingly. Framing the task as an end-to-end Relation Extraction, we evaluated the performance of standard fine-tuning as a generative task and few-shot learning with open Large Language Models (LLaMA 7B-65B). In addition to their evaluation in few-shot settings, we explore the potential of open Large Language Models (Vicuna-13B) as synthetic data generator and propose a new workflow for this purpose. All evaluated models exhibited substantial improvements when fine-tuned on synthetic abstracts rather than the original noisy data. We provide our best performing (f1-score=59.0) BioGPT-Large model for end-to-end RE of natural-products relationships along with all the generated synthetic data and the evaluation dataset. See more details at https://github.com/idiap/abroad-re.

Since the introduction of ChatGPT and GPT-4, these models have been tested across a large number of tasks. Their adeptness across domains is evident, but their aptitude in playing games, and specifically their aptitude in the realm of poker has remained unexplored. Poker is a game that requires decision making under uncertainty and incomplete information. In this paper, we put ChatGPT and GPT-4 through the poker test and evaluate their poker skills. Our findings reveal that while both models display an advanced understanding of poker, encompassing concepts like the valuation of starting hands, playing positions and other intricacies of game theory optimal (GTO) poker, both ChatGPT and GPT-4 are NOT game theory optimal poker players. Profitable strategies in poker are evaluated in expectations over large samples. Through a series of experiments, we first discover the characteristics of optimal prompts and model parameters for playing poker with these models. Our observations then unveil the distinct playing personas of the two models. We first conclude that GPT-4 is a more advanced poker player than ChatGPT. This exploration then sheds light on the divergent poker tactics of the two models: ChatGPT's conservativeness juxtaposed against GPT-4's aggression. In poker vernacular, when tasked to play GTO poker, ChatGPT plays like a nit, which means that it has a propensity to only engage with premium hands and folds a majority of hands. When subjected to the same directive, GPT-4 plays like a maniac, showcasing a loose and aggressive style of play. Both strategies, although relatively advanced, are not game theory optimal.

In recent years, generative pre-trained paradigms such as Large Language Models (LLMs) and Large Vision Models (LVMs) have achieved revolutionary advancements and widespread real-world applications. Particularly, the emergence of pre-trained LLMs-based temporal works, compared to previous deep model approaches, has demonstrated superior generalization and robustness, showcasing the potential of generative pre-trained paradigms as foundation models for time series. However, those LLMs-based works mainly focus on cross-modal research, i.e., leveraging the language capabilities of LLMs in time series contexts. Although they have achieved impressive performance, there still exist the issues of concept drift caused by differences in data distribution and inflexibility caused by misalignment of dimensions. To this end, inspired by recent work on LVMs, we reconsider the paradigm of time series modeling. In this paper, we comprehensively explore, for the first time, the effectiveness and superiority of the Generative Pre-trained Diffusion (GPD) paradigm in real-world multivariate time series forecasting (TSF). Specifically, to mitigate performance bias introduced by sophisticated networks, we propose a straightforward MLP diffusion network for unconditional modeling of time series. Then we employ a zero-shot and tuning-free method to predict (generate) future data using historical data as prompts. The GPD paradigm is established on the time series modality, effectively preventing the phenomenon of concept drift, and enabling flexible forecasting of arbitrary lengths. We demonstrate that the GPD paradigm achieves comprehensive performance and generalization comparable to current SOTA LLM-based and deep model paradigms on mainstream benchmarks and various TSF tasks. Extensive experiments validate the potential of the GPD paradigm and its assistance in future related research.

In this paper cum technical report, we present PHUDGE A fine tuned Phi3 model that achieved SOTA results in 4 tasks as Feedback Test, Feedback OOD, MT Human, Preference Test surpassing each and every existing model in latency and throughput. It shows very strong correlation not only with GPT4 but with Human annotators too in unseen data as well as in both absolute and relative grading tasks. We have not only addressed the usage of small LMs for cost effective production grade systems but have also shown that Causal modelling is not only slow in nature but sometimes it can hinder models learning capabilities and should be replaced by simpler tasks whenever we can to make the overall system faster and better. We show that by following systematic ML experimentation, thoughtful data augmentation and re purposing the problem itself, we can even beat 10x bigger models even with lesser training data. To the best of our knowledge, we are re the first one to experiment and showcase the usage of generalised version of Earth Movers Distance AKA Wasserstein distance by using Minkowski Distance with a penalty to control loss smoothing and can be used as a loss function instead of Cross Entropy to get stable training and better results for grading tasks.

Reasoning system dynamics is one of the most important analytical approaches for many scientific studies. With the initial state of a system as input, the recent graph neural networks (GNNs)-based methods are capable of predicting the future state distant in time with high accuracy. Although these methods have diverse designs in modeling the coordinates and interacting forces of the system, we show that they actually share a common paradigm that learns the integration of the velocity over the interval between the initial and terminal coordinates. However, their integrand is constant w.r.t. time. Inspired by this observation, we propose a new approach to predict the integration based on several velocity estimations with Newton-Cotes formulas and prove its effectiveness theoretically. Extensive experiments on several benchmarks empirically demonstrate consistent and significant improvement compared with the state-of-the-art methods.

Accurate uncertainty measurement is a key step to building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification algorithm popular for its ease of implementation, statistical coverage guarantees, and versatility for underlying forecasters. However, existing conformal prediction algorithms for time series are limited to single-step prediction without considering the temporal dependency. In this paper, we propose a Copula Conformal Prediction algorithm for multivariate, multi-step Time Series forecasting, CopulaCPTS. We prove that CopulaCPTS has finite sample validity guarantee. On several synthetic and real-world multivariate time series datasets, we show that CopulaCPTS produces more calibrated and sharp confidence intervals for multi-step prediction tasks than existing techniques.

Deep neural networks are often applied to medical images to automate the problem of medical diagnosis. However, a more clinically relevant question that practitioners usually face is how to predict the future trajectory of a disease. Current methods for prognosis or disease trajectory forecasting often require domain knowledge and are complicated to apply. In this paper, we formulate the prognosis prediction problem as a one-to-many prediction problem. Inspired by a clinical decision-making process with two agents -- a radiologist and a general practitioner -- we predict prognosis with two transformer-based components that share information with each other. The first transformer in this framework aims to analyze the imaging data, and the second one leverages its internal states as inputs, also fusing them with auxiliary clinical data. The temporal nature of the problem is modeled within the transformer states, allowing us to treat the forecasting problem as a multi-task classification, for which we propose a novel loss. We show the effectiveness of our approach in predicting the development of structural knee osteoarthritis changes and forecasting Alzheimer's disease clinical status directly from raw multi-modal data. The proposed method outperforms multiple state-of-the-art baselines with respect to performance and calibration, both of which are needed for real-world applications. An open-source implementation of our method is made publicly available at https://github.com/Oulu-IMEDS/CLIMATv2.

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the dependence between datapoints induced by the graph structure. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios. We do this by taking an existing approach for conformal classification that relies on exchangeable data and modifying it by appropriately weighting the conformal scores to reflect the network structure. We show through experiments on standard benchmark datasets using popular GNN models that our approach provides tighter and better calibrated prediction sets than a naive application of conformal prediction.

Machine learning models often perform poorly on subgroups that are underrepresented in the training data. Yet, little is understood on the variation in mechanisms that cause subpopulation shifts, and how algorithms generalize across such diverse shifts at scale. In this work, we provide a fine-grained analysis of subpopulation shift. We first propose a unified framework that dissects and explains common shifts in subgroups. We then establish a comprehensive benchmark of 20 state-of-the-art algorithms evaluated on 12 real-world datasets in vision, language, and healthcare domains. With results obtained from training over 10,000 models, we reveal intriguing observations for future progress in this space. First, existing algorithms only improve subgroup robustness over certain types of shifts but not others. Moreover, while current algorithms rely on group-annotated validation data for model selection, we find that a simple selection criterion based on worst-class accuracy is surprisingly effective even without any group information. Finally, unlike existing works that solely aim to improve worst-group accuracy (WGA), we demonstrate the fundamental tradeoff between WGA and other important metrics, highlighting the need to carefully choose testing metrics. Code and data are available at: https://github.com/YyzHarry/SubpopBench.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

In this paper, we tackle the important yet under-investigated problem of making long-horizon prediction of event sequences. Existing state-of-the-art models do not perform well at this task due to their autoregressive structure. We propose HYPRO, a hybridly normalized probabilistic model that naturally fits this task: its first part is an autoregressive base model that learns to propose predictions; its second part is an energy function that learns to reweight the proposals such that more realistic predictions end up with higher probabilities. We also propose efficient training and inference algorithms for this model. Experiments on multiple real-world datasets demonstrate that our proposed HYPRO model can significantly outperform previous models at making long-horizon predictions of future events. We also conduct a range of ablation studies to investigate the effectiveness of each component of our proposed methods.

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize adjacency matrix representations, this work revisits an alternative approach that represents graphs as sequences of node set and edge set. We advocate for this approach due to its efficient encoding of graphs and propose a novel representation. Based on this representation, we introduce the Graph Generative Pre-trained Transformer (G2PT), an auto-regressive model that learns graph structures via next-token prediction. To further exploit G2PT's capabilities as a general-purpose foundation model, we explore fine-tuning strategies for two downstream applications: goal-oriented generation and graph property prediction. We conduct extensive experiments across multiple datasets. Results indicate that G2PT achieves superior generative performance on both generic graph and molecule datasets. Furthermore, G2PT exhibits strong adaptability and versatility in downstream tasks from molecular design to property prediction.

We introduce Gradient Descent with Adaptive Momentum Scaling (Grams), a novel optimization algorithm that decouples the direction and magnitude of parameter updates in deep learning. Unlike traditional optimizers that directly integrate momentum into updates, Grams separates the update direction, derived from current gradients, from momentum, which is used solely for adaptive magnitude scaling. This approach enables Grams to achieve improved loss descent compared to state-of-the-art cautious and momentum-based optimizers. We establish a global convergence guarantee for Grams and validate its effectiveness through extensive empirical evaluations. The results demonstrate Grams' superior performance, including faster convergence and better generalization, compared to widely-used optimizers such as Adam, Lion, and their cautious variants. Our results highlight Grams' potential as a transformative approach for efficient optimization in large-scale machine learning.

Advanced applied mathematics problems are underrepresented in existing Large Language Model (LLM) benchmark datasets. To address this, we introduce HARDMath, a dataset inspired by a graduate course on asymptotic methods, featuring challenging applied mathematics problems that require analytical approximation techniques. These problems demand a combination of mathematical reasoning, computational tools, and subjective judgment, making them difficult for LLMs. Our framework auto-generates a large number of problems with solutions validated against numerical ground truths. We evaluate both open- and closed-source LLMs on HARDMath-mini, a sub-sampled test set of 366 problems, as well as on 40 word problems formulated in applied science contexts. Even leading closed-source models like GPT-4 achieve only 43.8% overall accuracy with few-shot Chain-of-Thought prompting, and all models demonstrate significantly lower performance compared to results on existing mathematics benchmark datasets. We additionally conduct a detailed error analysis to gain insights into the failure cases of LLMs. These results demonstrate limitations of current LLM performance on advanced graduate-level applied math problems and underscore the importance of datasets like HARDMath to advance mathematical abilities of LLMs.

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

Gaussian processes (GPs) are popular nonparametric statistical models for learning unknown functions and quantifying the spatiotemporal uncertainty in data. Recent works have extended GPs to model scalar and vector quantities distributed over non-Euclidean domains, including smooth manifolds appearing in numerous fields such as computer vision, dynamical systems, and neuroscience. However, these approaches assume that the manifold underlying the data is known, limiting their practical utility. We introduce RVGP, a generalisation of GPs for learning vector signals over latent Riemannian manifolds. Our method uses positional encoding with eigenfunctions of the connection Laplacian, associated with the tangent bundle, readily derived from common graph-based approximation of data. We demonstrate that RVGP possesses global regularity over the manifold, which allows it to super-resolve and inpaint vector fields while preserving singularities. Furthermore, we use RVGP to reconstruct high-density neural dynamics derived from low-density EEG recordings in healthy individuals and Alzheimer's patients. We show that vector field singularities are important disease markers and that their reconstruction leads to a comparable classification accuracy of disease states to high-density recordings. Thus, our method overcomes a significant practical limitation in experimental and clinical applications.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

We introduce a novel framework for incorporating human expertise into algorithmic predictions. Our approach leverages human judgment to distinguish inputs which are algorithmically indistinguishable, or "look the same" to predictive algorithms. We argue that this framing clarifies the problem of human-AI collaboration in prediction tasks, as experts often form judgments by drawing on information which is not encoded in an algorithm's training data. Algorithmic indistinguishability yields a natural test for assessing whether experts incorporate this kind of "side information", and further provides a simple but principled method for selectively incorporating human feedback into algorithmic predictions. We show that this method provably improves the performance of any feasible algorithmic predictor and precisely quantify this improvement. We find empirically that although algorithms often outperform their human counterparts on average, human judgment can improve algorithmic predictions on specific instances (which can be identified ex-ante). In an X-ray classification task, we find that this subset constitutes nearly 30% of the patient population. Our approach provides a natural way of uncovering this heterogeneity and thus enabling effective human-AI collaboration.

The fundamental theorem behind financial markets is that stock prices are intrinsically complex and stochastic. One of the complexities is the volatility associated with stock prices. Volatility is a tendency for prices to change unexpectedly [1]. Price volatility is often detrimental to the return economics, and thus, investors should factor it in whenever making investment decisions, choices, and temporal or permanent moves. It is, therefore, crucial to make necessary and regular short and long-term stock price volatility forecasts for the safety and economics of investors returns. These forecasts should be accurate and not misleading. Different models and methods, such as ARCH GARCH models, have been intuitively implemented to make such forecasts. However, such traditional means fail to capture the short-term volatility forecasts effectively. This paper, therefore, investigates and implements a combination of numeric and probabilistic models for short-term volatility and return forecasting for high-frequency trades. The essence is that one-day-ahead volatility forecasts were made with Gaussian Processes (GPs) applied to the outputs of a Numerical market prediction (NMP) model. Firstly, the stock price data from NMP was corrected by a GP. Since it is not easy to set price limits in a market due to its free nature and randomness, a Censored GP was used to model the relationship between the corrected stock prices and returns. Forecasting errors were evaluated using the implied and estimated data.

We expose a surprising failure of generalization in auto-regressive large language models (LLMs). If a model is trained on a sentence of the form "A is B", it will not automatically generalize to the reverse direction "B is A". This is the Reversal Curse. For instance, if a model is trained on "Olaf Scholz was the ninth Chancellor of Germany", it will not automatically be able to answer the question, "Who was the ninth Chancellor of Germany?". Moreover, the likelihood of the correct answer ("Olaf Scholz") will not be higher than for a random name. Thus, models exhibit a basic failure of logical deduction and do not generalize a prevalent pattern in their training set (i.e. if "A is B'' occurs, "B is A" is more likely to occur). We provide evidence for the Reversal Curse by finetuning GPT-3 and Llama-1 on fictitious statements such as "Uriah Hawthorne is the composer of 'Abyssal Melodies'" and showing that they fail to correctly answer "Who composed 'Abyssal Melodies?'". The Reversal Curse is robust across model sizes and model families and is not alleviated by data augmentation. We also evaluate ChatGPT (GPT-3.5 and GPT-4) on questions about real-world celebrities, such as "Who is Tom Cruise's mother? [A: Mary Lee Pfeiffer]" and the reverse "Who is Mary Lee Pfeiffer's son?". GPT-4 correctly answers questions like the former 79% of the time, compared to 33% for the latter. This shows a failure of logical deduction that we hypothesize is caused by the Reversal Curse. Code is available at https://github.com/lukasberglund/reversal_curse.

We introduce GPT-NeoX-20B, a 20 billion parameter autoregressive language model trained on the Pile, whose weights will be made freely and openly available to the public through a permissive license. It is, to the best of our knowledge, the largest dense autoregressive model that has publicly available weights at the time of submission. In this work, we describe 's architecture and training and evaluate its performance on a range of language-understanding, mathematics, and knowledge-based tasks. We find that GPT-NeoX-20B is a particularly powerful few-shot reasoner and gains far more in performance when evaluated five-shot than similarly sized GPT-3 and FairSeq models. We open-source the training and evaluation code, as well as the model weights, at https://github.com/EleutherAI/gpt-neox.

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.

Self-training is a well-known approach for semi-supervised learning. It consists of iteratively assigning pseudo-labels to unlabeled data for which the model is confident and treating them as labeled examples. For neural networks, softmax prediction probabilities are often used as a confidence measure, although they are known to be overconfident, even for wrong predictions. This phenomenon is particularly intensified in the presence of sample selection bias, i.e., when data labeling is subject to some constraint. To address this issue, we propose a novel confidence measure, called T-similarity, built upon the prediction diversity of an ensemble of linear classifiers. We provide the theoretical analysis of our approach by studying stationary points and describing the relationship between the diversity of the individual members and their performance. We empirically demonstrate the benefit of our confidence measure for three different pseudo-labeling policies on classification datasets of various data modalities. The code is available at https://github.com/ambroiseodt/tsim.

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. Further, we iterate on the two steps again by using the second step's embeddings as new covariates for the next iteration. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (up to 15%) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We study the problem of learning optimal policy from a set of discrete treatment options using observational data. We propose a piecewise linear neural network model that can balance strong prescriptive performance and interpretability, which we refer to as the prescriptive ReLU network, or P-ReLU. We show analytically that this model (i) partitions the input space into disjoint polyhedra, where all instances that belong to the same partition receive the same treatment, and (ii) can be converted into an equivalent prescriptive tree with hyperplane splits for interpretability. We demonstrate the flexibility of the P-ReLU network as constraints can be easily incorporated with minor modifications to the architecture. Through experiments, we validate the superior prescriptive accuracy of P-ReLU against competing benchmarks. Lastly, we present examples of interpretable prescriptive trees extracted from trained P-ReLUs using a real-world dataset, for both the unconstrained and constrained scenarios.

Due to the recurrent structure of RNN, the long information propagation path poses limitations in capturing long-term dependencies, gradient explosion/vanishing issues, and inefficient sequential execution. Based on this, we propose a novel paradigm called Parallel Gated Network (PGN) as the new successor to RNN. PGN directly captures information from previous time steps through the designed Historical Information Extraction (HIE) layer and leverages gated mechanisms to select and fuse it with the current time step information. This reduces the information propagation path to O(1), effectively addressing the limitations of RNN. To enhance PGN's performance in long-range time series forecasting tasks, we propose a novel temporal modeling framework called Temporal PGN (TPGN). TPGN incorporates two branches to comprehensively capture the semantic information of time series. One branch utilizes PGN to capture long-term periodic patterns while preserving their local characteristics. The other branch employs patches to capture short-term information and aggregate the global representation of the series. TPGN achieves a theoretical complexity of O(L), ensuring efficiency in its operations. Experimental results on five benchmark datasets demonstrate the state-of-the-art (SOTA) performance and high efficiency of TPGN, further confirming the effectiveness of PGN as the new successor to RNN in long-range time series forecasting. The code is available in this repository: https://github.com/Water2sea/TPGN.

In this work, we introduce a novel evaluation paradigm for Large Language Models, one that challenges them to engage in meta-reasoning. This approach addresses critical shortcomings in existing math problem-solving benchmarks, traditionally used to evaluate the cognitive capabilities of agents. Our paradigm shifts the focus from result-oriented assessments, which often overlook the reasoning process, to a more holistic evaluation that effectively differentiates the cognitive capabilities among models. For example, in our benchmark, GPT-4 demonstrates a performance ten times more accurate than GPT3-5. The significance of this new paradigm lies in its ability to reveal potential cognitive deficiencies in LLMs that current benchmarks, such as GSM8K, fail to uncover due to their saturation and lack of effective differentiation among varying reasoning abilities. Our comprehensive analysis includes several state-of-the-art math models from both open-source and closed-source communities, uncovering fundamental deficiencies in their training and evaluation approaches. This paper not only advocates for a paradigm shift in the assessment of LLMs but also contributes to the ongoing discourse on the trajectory towards Artificial General Intelligence (AGI). By promoting the adoption of meta-reasoning evaluation methods similar to ours, we aim to facilitate a more accurate assessment of the true cognitive abilities of LLMs.

In recent years, graph pre-training has gained significant attention, focusing on acquiring transferable knowledge from unlabeled graph data to improve downstream performance. Despite these recent endeavors, the problem of negative transfer remains a major concern when utilizing graph pre-trained models to downstream tasks. Previous studies made great efforts on the issue of what to pre-train and how to pre-train by designing a variety of graph pre-training and fine-tuning strategies. However, there are cases where even the most advanced "pre-train and fine-tune" paradigms fail to yield distinct benefits. This paper introduces a generic framework W2PGNN to answer the crucial question of when to pre-train (i.e., in what situations could we take advantage of graph pre-training) before performing effortful pre-training or fine-tuning. We start from a new perspective to explore the complex generative mechanisms from the pre-training data to downstream data. In particular, W2PGNN first fits the pre-training data into graphon bases, each element of graphon basis (i.e., a graphon) identifies a fundamental transferable pattern shared by a collection of pre-training graphs. All convex combinations of graphon bases give rise to a generator space, from which graphs generated form the solution space for those downstream data that can benefit from pre-training. In this manner, the feasibility of pre-training can be quantified as the generation probability of the downstream data from any generator in the generator space. W2PGNN offers three broad applications: providing the application scope of graph pre-trained models, quantifying the feasibility of pre-training, and assistance in selecting pre-training data to enhance downstream performance. We provide a theoretically sound solution for the first application and extensive empirical justifications for the latter two applications.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Generative AI and large language models hold great promise in enhancing programming education by automatically generating individualized feedback for students. We investigate the role of generative AI models in providing human tutor-style programming hints to help students resolve errors in their buggy programs. Recent works have benchmarked state-of-the-art models for various feedback generation scenarios; however, their overall quality is still inferior to human tutors and not yet ready for real-world deployment. In this paper, we seek to push the limits of generative AI models toward providing high-quality programming hints and develop a novel technique, GPT4Hints-GPT3.5Val. As a first step, our technique leverages GPT-4 as a ``tutor'' model to generate hints -- it boosts the generative quality by using symbolic information of failing test cases and fixes in prompts. As a next step, our technique leverages GPT-3.5, a weaker model, as a ``student'' model to further validate the hint quality -- it performs an automatic quality validation by simulating the potential utility of providing this feedback. We show the efficacy of our technique via extensive evaluation using three real-world datasets of Python programs covering a variety of concepts ranging from basic algorithms to regular expressions and data analysis using pandas library.

Generating functions, which are widely used in combinatorics and probability theory, encode function values into the coefficients of a polynomial. In this paper, we explore their use as a tractable probabilistic model, and propose probabilistic generating circuits (PGCs) for their efficient representation. PGCs are strictly more expressive efficient than many existing tractable probabilistic models, including determinantal point processes (DPPs), probabilistic circuits (PCs) such as sum-product networks, and tractable graphical models. We contend that PGCs are not just a theoretical framework that unifies vastly different existing models, but also show great potential in modeling realistic data. We exhibit a simple class of PGCs that are not trivially subsumed by simple combinations of PCs and DPPs, and obtain competitive performance on a suite of density estimation benchmarks. We also highlight PGCs' connection to the theory of strongly Rayleigh distributions.

Our motivation is to shed light the performance of the widely popular "R-Learner." Like many other methods for estimating conditional average treatment effects (CATEs), R-Learning can be expressed as a weighted pseudo-outcome regression (POR). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. Specifically, we argue that R-Learning implicitly performs an inverse-variance weighted form of POR. These weights stabilize the regression and allow for convenient simplifications of bias terms.

Predicting how different interventions will causally affect a specific individual is important in a variety of domains such as personalized medicine, public policy, and online marketing. There are a large number of methods to predict the effect of an existing intervention based on historical data from individuals who received it. However, in many settings it is important to predict the effects of novel interventions (e.g., a newly invented drug), which these methods do not address. Here, we consider zero-shot causal learning: predicting the personalized effects of a novel intervention. We propose CaML, a causal meta-learning framework which formulates the personalized prediction of each intervention's effect as a task. CaML trains a single meta-model across thousands of tasks, each constructed by sampling an intervention, along with its recipients and nonrecipients. By leveraging both intervention information (e.g., a drug's attributes) and individual features~(e.g., a patient's history), CaML is able to predict the personalized effects of novel interventions that do not exist at the time of training. Experimental results on real world datasets in large-scale medical claims and cell-line perturbations demonstrate the effectiveness of our approach. Most strikingly, CaML's zero-shot predictions outperform even strong baselines trained directly on data from the test interventions.

The field of medical diagnosis has undergone a significant transformation with the advent of large language models (LLMs), yet the challenges of interpretability within these models remain largely unaddressed. This study introduces Chain-of-Diagnosis (CoD) to enhance the interpretability of LLM-based medical diagnostics. CoD transforms the diagnostic process into a diagnostic chain that mirrors a physician's thought process, providing a transparent reasoning pathway. Additionally, CoD outputs the disease confidence distribution to ensure transparency in decision-making. This interpretability makes model diagnostics controllable and aids in identifying critical symptoms for inquiry through the entropy reduction of confidences. With CoD, we developed DiagnosisGPT, capable of diagnosing 9604 diseases. Experimental results demonstrate that DiagnosisGPT outperforms other LLMs on diagnostic benchmarks. Moreover, DiagnosisGPT provides interpretability while ensuring controllability in diagnostic rigor.

We present the findings of "The Alzheimer's Disease Prediction Of Longitudinal Evolution" (TADPOLE) Challenge, which compared the performance of 92 algorithms from 33 international teams at predicting the future trajectory of 219 individuals at risk of Alzheimer's disease. Challenge participants were required to make a prediction, for each month of a 5-year future time period, of three key outcomes: clinical diagnosis, Alzheimer's Disease Assessment Scale Cognitive Subdomain (ADAS-Cog13), and total volume of the ventricles. The methods used by challenge participants included multivariate linear regression, machine learning methods such as support vector machines and deep neural networks, as well as disease progression models. No single submission was best at predicting all three outcomes. For clinical diagnosis and ventricle volume prediction, the best algorithms strongly outperform simple baselines in predictive ability. However, for ADAS-Cog13 no single submitted prediction method was significantly better than random guesswork. Two ensemble methods based on taking the mean and median over all predictions, obtained top scores on almost all tasks. Better than average performance at diagnosis prediction was generally associated with the additional inclusion of features from cerebrospinal fluid (CSF) samples and diffusion tensor imaging (DTI). On the other hand, better performance at ventricle volume prediction was associated with inclusion of summary statistics, such as the slope or maxima/minima of biomarkers. TADPOLE's unique results suggest that current prediction algorithms provide sufficient accuracy to exploit biomarkers related to clinical diagnosis and ventricle volume, for cohort refinement in clinical trials for Alzheimer's disease. However, results call into question the usage of cognitive test scores for patient selection and as a primary endpoint in clinical trials.

Passively collected behavioral health data from ubiquitous sensors holds significant promise to provide mental health professionals insights from patient's daily lives; however, developing analysis tools to use this data in clinical practice requires addressing challenges of generalization across devices and weak or ambiguous correlations between the measured signals and an individual's mental health. To address these challenges, we take a novel approach that leverages large language models (LLMs) to synthesize clinically useful insights from multi-sensor data. We develop chain of thought prompting methods that use LLMs to generate reasoning about how trends in data such as step count and sleep relate to conditions like depression and anxiety. We first demonstrate binary depression classification with LLMs achieving accuracies of 61.1% which exceed the state of the art. While it is not robust for clinical use, this leads us to our key finding: even more impactful and valued than classification is a new human-AI collaboration approach in which clinician experts interactively query these tools and combine their domain expertise and context about the patient with AI generated reasoning to support clinical decision-making. We find models like GPT-4 correctly reference numerical data 75% of the time, and clinician participants express strong interest in using this approach to interpret self-tracking data.

Postprandial hyperglycemia, marked by the blood glucose level exceeding the normal range after meals, is a critical indicator of progression toward type 2 diabetes in prediabetic and healthy individuals. A key metric for understanding blood glucose dynamics after eating is the postprandial area under the curve (PAUC). Predicting PAUC in advance based on a person's diet and activity level and explaining what affects postprandial blood glucose could allow an individual to adjust their lifestyle accordingly to maintain normal glucose levels. In this paper, we propose GlucoLens, an explainable machine learning approach to predict PAUC and hyperglycemia from diet, activity, and recent glucose patterns. We conducted a five-week user study with 10 full-time working individuals to develop and evaluate the computational model. Our machine learning model takes multimodal data including fasting glucose, recent glucose, recent activity, and macronutrient amounts, and provides an interpretable prediction of the postprandial glucose pattern. Our extensive analyses of the collected data revealed that the trained model achieves a normalized root mean squared error (NRMSE) of 0.123. On average, GlucoLense with a Random Forest backbone provides a 16% better result than the baseline models. Additionally, GlucoLens predicts hyperglycemia with an accuracy of 74% and recommends different options to help avoid hyperglycemia through diverse counterfactual explanations. Code available: https://github.com/ab9mamun/GlucoLens.

A major technique in learning-augmented online algorithms is combining multiple algorithms or predictors. Since the performance of each predictor may vary over time, it is desirable to use not the single best predictor as a benchmark, but rather a dynamic combination which follows different predictors at different times. We design algorithms that combine predictions and are competitive against such dynamic combinations for a wide class of online problems, namely, metrical task systems. Against the best (in hindsight) unconstrained combination of ell predictors, we obtain a competitive ratio of O(ell^2), and show that this is best possible. However, for a benchmark with slightly constrained number of switches between different predictors, we can get a (1+epsilon)-competitive algorithm. Moreover, our algorithms can be adapted to access predictors in a bandit-like fashion, querying only one predictor at a time. An unexpected implication of one of our lower bounds is a new structural insight about covering formulations for the k-server problem.

Fair machine learning aims to prevent discrimination against individuals or sub-populations based on sensitive attributes such as gender and race. In recent years, causal inference methods have been increasingly used in fair machine learning to measure unfairness by causal effects. However, current methods assume that the true causal graph is given, which is often not true in real-world applications. To address this limitation, this paper proposes a framework for achieving causal fairness based on the notion of interventions when the true causal graph is partially known. The proposed approach involves modeling fair prediction using a Partially Directed Acyclic Graph (PDAG), specifically, a class of causal DAGs that can be learned from observational data combined with domain knowledge. The PDAG is used to measure causal fairness, and a constrained optimization problem is formulated to balance between fairness and accuracy. Results on both simulated and real-world datasets demonstrate the effectiveness of this method.

Large language models have exhibited exceptional performance on various Natural Language Processing (NLP) tasks, leveraging techniques such as the pre-training, and instruction fine-tuning. Despite these advances, their effectiveness in medical applications is limited, due to challenges such as factual inaccuracies, reasoning abilities, and lack grounding in real-world experience. In this study, we present ClinicalGPT, a language model explicitly designed and optimized for clinical scenarios. By incorporating extensive and diverse real-world data, such as medical records, domain-specific knowledge, and multi-round dialogue consultations in the training process, ClinicalGPT is better prepared to handle multiple clinical task. Furthermore, we introduce a comprehensive evaluation framework that includes medical knowledge question-answering, medical exams, patient consultations, and diagnostic analysis of medical records. Our results demonstrate that ClinicalGPT significantly outperforms other models in these tasks, highlighting the effectiveness of our approach in adapting large language models to the critical domain of healthcare.

Predicting case outcomes is useful but still an extremely hard task for attorneys and other Law professionals. It is not easy to search case information to extract valuable information as this requires dealing with huge data sets and their complexity. For instance, the complexity of Brazil legal system along with the high litigation rates makes this problem even harder. This paper introduces an approach for predicting Brazilian court decisions which is also able to predict whether the decision will be unanimous. We developed a working prototype which performs 79% of accuracy (F1-score) on a data set composed of 4,043 cases from a Brazilian court. To our knowledge, this is the first study to forecast judge decisions in Brazil.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

We investigate the mathematical capabilities of ChatGPT by testing it on publicly available datasets, as well as hand-crafted ones, and measuring its performance against other models trained on a mathematical corpus, such as Minerva. We also test whether ChatGPT can be a useful assistant to professional mathematicians by emulating various use cases that come up in the daily professional activities of mathematicians (question answering, theorem searching). In contrast to formal mathematics, where large databases of formal proofs are available (e.g., the Lean Mathematical Library), current datasets of natural-language mathematics, used to benchmark language models, only cover elementary mathematics. We address this issue by introducing a new dataset: GHOSTS. It is the first natural-language dataset made and curated by working researchers in mathematics that (1) aims to cover graduate-level mathematics and (2) provides a holistic overview of the mathematical capabilities of language models. We benchmark ChatGPT on GHOSTS and evaluate performance against fine-grained criteria. We make this new dataset publicly available to assist a community-driven comparison of ChatGPT with (future) large language models in terms of advanced mathematical comprehension. We conclude that contrary to many positive reports in the media (a potential case of selection bias), ChatGPT's mathematical abilities are significantly below those of an average mathematics graduate student. Our results show that ChatGPT often understands the question but fails to provide correct solutions. Hence, if your goal is to use it to pass a university exam, you would be better off copying from your average peer!

Large language models (LLMs) have seen considerable advancements in natural language understanding tasks, yet there remains a gap to bridge before attaining true artificial general intelligence, especially concerning shortcomings in mathematical reasoning capabilities. We postulate that the inherent nature of LLM training, which focuses on predicting probabilities of next token, presents challenges in effectively modeling mathematical reasoning that demands exact calculations, both from data-driven and theoretical standpoints. In this paper, we address this challenge by enriching the data landscape and introducing a novel math dataset, enhanced with a capability to utilize a Python code interpreter. This dataset is derived from GSM8K and MATH and has been further refined through a combination of GPT-4 annotations, human review, and self-training processes, where the errors in the original GSM8K training set have been fixed. Additionally, we propose a tentative, easily replicable protocol for the fine-tuning of math-specific LLMs, which has led to a significant improvement in the performance of a 7B-parameter LLM on the GSM8K and MATH datasets. We are committed to advancing the field of mathematical reasoning in LLMs and, to that end, we have made the model checkpoints and will make the dataset publicly available. We hope this will facilitate further research and development within the community.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

We introduce a novel machine learning model for credit risk by combining tree-boosting with a latent spatio-temporal Gaussian process model accounting for frailty correlation. This allows for modeling non-linearities and interactions among predictor variables in a flexible data-driven manner and for accounting for spatio-temporal variation that is not explained by observable predictor variables. We also show how estimation and prediction can be done in a computationally efficient manner. In an application to a large U.S. mortgage credit risk data set, we find that both predictive default probabilities for individual loans and predictive loan portfolio loss distributions obtained with our novel approach are more accurate compared to conventional independent linear hazard models and also linear spatio-temporal models. Using interpretability tools for machine learning models, we find that the likely reasons for this outperformance are strong interaction and non-linear effects in the predictor variables and the presence of large spatio-temporal frailty effects.

LLMs have transformed NLP and shown promise in various fields, yet their potential in finance is underexplored due to a lack of thorough evaluations and the complexity of financial tasks. This along with the rapid development of LLMs, highlights the urgent need for a systematic financial evaluation benchmark for LLMs. In this paper, we introduce FinBen, the first comprehensive open-sourced evaluation benchmark, specifically designed to thoroughly assess the capabilities of LLMs in the financial domain. FinBen encompasses 35 datasets across 23 financial tasks, organized into three spectrums of difficulty inspired by the Cattell-Horn-Carroll theory, to evaluate LLMs' cognitive abilities in inductive reasoning, associative memory, quantitative reasoning, crystallized intelligence, and more. Our evaluation of 15 representative LLMs, including GPT-4, ChatGPT, and the latest Gemini, reveals insights into their strengths and limitations within the financial domain. The findings indicate that GPT-4 leads in quantification, extraction, numerical reasoning, and stock trading, while Gemini shines in generation and forecasting; however, both struggle with complex extraction and forecasting, showing a clear need for targeted enhancements. Instruction tuning boosts simple task performance but falls short in improving complex reasoning and forecasting abilities. FinBen seeks to continuously evaluate LLMs in finance, fostering AI development with regular updates of tasks and models.

Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations during the inference can violate the exchangeability assumption, challenge the coverage guarantees, and result in a subsequent decline in empirical coverage. In this work, we propose a certifiably robust learning-reasoning conformal prediction framework (COLEP) via probabilistic circuits, which comprise a data-driven learning component that trains statistical models to learn different semantic concepts, and a reasoning component that encodes knowledge and characterizes the relationships among the trained models for logic reasoning. To achieve exact and efficient reasoning, we employ probabilistic circuits (PCs) within the reasoning component. Theoretically, we provide end-to-end certification of prediction coverage for COLEP in the presence of bounded adversarial perturbations. We also provide certified coverage considering the finite size of the calibration set. Furthermore, we prove that COLEP achieves higher prediction coverage and accuracy over a single model as long as the utilities of knowledge models are non-trivial. Empirically, we show the validity and tightness of our certified coverage, demonstrating the robust conformal prediction of COLEP on various datasets, including GTSRB, CIFAR10, and AwA2. We show that COLEP achieves up to 12% improvement in certified coverage on GTSRB, 9% on CIFAR-10, and 14% on AwA2.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

Approximations to Gaussian processes based on inducing variables, combined with variational inference techniques, enable state-of-the-art sparse approaches to infer GPs at scale through mini batch-based learning. In this work, we address one limitation of sparse GPs, which is due to the challenge in dealing with a large number of inducing variables without imposing a special structure on the inducing inputs. In particular, we introduce a novel hierarchical prior, which imposes sparsity on the set of inducing variables. We treat our model variationally, and we experimentally show considerable computational gains compared to standard sparse GPs when sparsity on the inducing variables is realized considering the nearest inducing inputs of a random mini-batch of the data. We perform an extensive experimental validation that demonstrates the effectiveness of our approach compared to the state-of-the-art. Our approach enables the possibility to use sparse GPs using a large number of inducing points without incurring a prohibitive computational cost.

Autoregressive models, such as the GPT family, use a fixed order, usually left-to-right, to generate sequences. However, this is not a necessity. In this paper, we challenge this assumption and show that by simply adding a positional encoding for the output, this order can be modulated on-the-fly per-sample which offers key advantageous properties. It allows for the sampling of and conditioning on arbitrary subsets of tokens, and it also allows sampling in one shot multiple tokens dynamically according to a rejection strategy, leading to a sub-linear number of model evaluations. We evaluate our method across various domains, including language modeling, path-solving, and aircraft vertical rate prediction, decreasing the number of steps required for generation by an order of magnitude.

Harnessing logical reasoning ability is a comprehensive natural language understanding endeavor. With the release of Generative Pretrained Transformer 4 (GPT-4), highlighted as "advanced" at reasoning tasks, we are eager to learn the GPT-4 performance on various logical reasoning tasks. This report analyses multiple logical reasoning datasets, with popular benchmarks like LogiQA and ReClor, and newly-released datasets like AR-LSAT. We test the multi-choice reading comprehension and natural language inference tasks with benchmarks requiring logical reasoning. We further construct a logical reasoning out-of-distribution dataset to investigate the robustness of ChatGPT and GPT-4. We also make a performance comparison between ChatGPT and GPT-4. Experiment results show that ChatGPT performs significantly better than the RoBERTa fine-tuning method on most logical reasoning benchmarks. With early access to the GPT-4 API we are able to conduct intense experiments on the GPT-4 model. The results show GPT-4 yields even higher performance on most logical reasoning datasets. Among benchmarks, ChatGPT and GPT-4 do relatively well on well-known datasets like LogiQA and ReClor. However, the performance drops significantly when handling newly released and out-of-distribution datasets. Logical reasoning remains challenging for ChatGPT and GPT-4, especially on out-of-distribution and natural language inference datasets. We release the prompt-style logical reasoning datasets as a benchmark suite and name it LogiEval.

Rule learning is critical to improving knowledge graph (KG) reasoning due to their ability to provide logical and interpretable explanations. Recently, Graph Neural Networks (GNNs) with tail entity scoring achieve the state-of-the-art performance on KG reasoning. However, the theoretical understandings for these GNNs are either lacking or focusing on single-relational graphs, leaving what the kind of rules these GNNs can learn an open problem. We propose to fill the above gap in this paper. Specifically, GNNs with tail entity scoring are unified into a common framework. Then, we analyze their expressivity by formally describing the rule structures they can learn and theoretically demonstrating their superiority. These results further inspire us to propose a novel labeling strategy to learn more rules in KG reasoning. Experimental results are consistent with our theoretical findings and verify the effectiveness of our proposed method. The code is publicly available at https://github.com/LARS-research/Rule-learning-expressivity.

Many businesses and industries nowadays rely on large quantities of time series data making time series forecasting an important research area. Global forecasting models that are trained across sets of time series have shown a huge potential in providing accurate forecasts compared with the traditional univariate forecasting models that work on isolated series. However, there are currently no comprehensive time series archives for forecasting that contain datasets of time series from similar sources available for the research community to evaluate the performance of new global forecasting algorithms over a wide variety of datasets. In this paper, we present such a comprehensive time series forecasting archive containing 20 publicly available time series datasets from varied domains, with different characteristics in terms of frequency, series lengths, and inclusion of missing values. We also characterise the datasets, and identify similarities and differences among them, by conducting a feature analysis. Furthermore, we present the performance of a set of standard baseline forecasting methods over all datasets across eight error metrics, for the benefit of researchers using the archive to benchmark their forecasting algorithms.

A Neural Process (NP) estimates a stochastic process implicitly defined with neural networks given a stream of data, rather than pre-specifying priors already known, such as Gaussian processes. An ideal NP would learn everything from data without any inductive biases, but in practice, we often restrict the class of stochastic processes for the ease of estimation. One such restriction is the use of a finite-dimensional latent variable accounting for the uncertainty in the functions drawn from NPs. Some recent works show that this can be improved with more "data-driven" source of uncertainty such as bootstrapping. In this work, we take a different approach based on the martingale posterior, a recently developed alternative to Bayesian inference. For the martingale posterior, instead of specifying prior-likelihood pairs, a predictive distribution for future data is specified. Under specific conditions on the predictive distribution, it can be shown that the uncertainty in the generated future data actually corresponds to the uncertainty of the implicitly defined Bayesian posteriors. Based on this result, instead of assuming any form of the latent variables, we equip a NP with a predictive distribution implicitly defined with neural networks and use the corresponding martingale posteriors as the source of uncertainty. The resulting model, which we name as Martingale Posterior Neural Process (MPNP), is demonstrated to outperform baselines on various tasks.

Graph-based deep learning methods have become popular tools to process collections of correlated time series. Differently from traditional multivariate forecasting methods, neural graph-based predictors take advantage of pairwise relationships by conditioning forecasts on a (possibly dynamic) graph spanning the time series collection. The conditioning can take the form of an architectural inductive bias on the neural forecasting architecture, resulting in a family of deep learning models called spatiotemporal graph neural networks. Such relational inductive biases enable the training of global forecasting models on large time-series collections, while at the same time localizing predictions w.r.t. each element in the set (i.e., graph nodes) by accounting for local correlations among them (i.e., graph edges). Indeed, recent theoretical and practical advances in graph neural networks and deep learning for time series forecasting make the adoption of such processing frameworks appealing and timely. However, most of the studies in the literature focus on proposing variations of existing neural architectures by taking advantage of modern deep learning practices, while foundational and methodological aspects have not been subject to systematic investigation. To fill the gap, this paper aims to introduce a comprehensive methodological framework that formalizes the forecasting problem and provides design principles for graph-based predictive models and methods to assess their performance. At the same time, together with an overview of the field, we provide design guidelines, recommendations, and best practices, as well as an in-depth discussion of open challenges and future research directions.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Medical language models (MLMs) have become pivotal in advancing medical natural language processing. However, prior models that rely on pre-training or supervised fine-tuning often exhibit low data efficiency and limited practicality in real-world clinical applications. While OpenAIs O1 highlights test-time scaling in mathematics, attempts to replicate this approach in medicine typically distill responses from GPT-series models to open-source models, focusing primarily on multiple-choice tasks. This strategy, though straightforward, neglects critical concerns like data privacy and realistic deployment in clinical settings. In this work, we present a deployable, small-scale medical language model, \mone, designed for long-chain reasoning in clinical tasks using a self-evolution paradigm. Starting with a seed dataset of around 8,000 instances spanning five domains and 16 datasets, we prompt a base policy model to perform Monte Carlo Tree Search (MCTS) to construct verifiable reasoning chains. Each reasoning step is assigned an evolution rollout value, allowing verified trajectories to train the policy model and the reward model. During inference, the policy model generates multiple responses, and the reward model selects the one with the highest reward score. Experiments on eleven evaluation datasets demonstrate that \mone outperforms prior open-source models by 2 points, with the addition of the reward model further boosting performance (sim13 points), surpassing GPT-4o-mini. Code and data are available at https://github.com/pixas/MedSSS.

The widespread adoption of large language models (LLMs) makes it important to recognize their strengths and limitations. We argue that in order to develop a holistic understanding of these systems we need to consider the problem that they were trained to solve: next-word prediction over Internet text. By recognizing the pressures that this task exerts we can make predictions about the strategies that LLMs will adopt, allowing us to reason about when they will succeed or fail. This approach - which we call the teleological approach - leads us to identify three factors that we hypothesize will influence LLM accuracy: the probability of the task to be performed, the probability of the target output, and the probability of the provided input. We predict that LLMs will achieve higher accuracy when these probabilities are high than when they are low - even in deterministic settings where probability should not matter. To test our predictions, we evaluate two LLMs (GPT-3.5 and GPT-4) on eleven tasks, and we find robust evidence that LLMs are influenced by probability in the ways that we have hypothesized. In many cases, the experiments reveal surprising failure modes. For instance, GPT-4's accuracy at decoding a simple cipher is 51% when the output is a high-probability word sequence but only 13% when it is low-probability. These results show that AI practitioners should be careful about using LLMs in low-probability situations. More broadly, we conclude that we should not evaluate LLMs as if they are humans but should instead treat them as a distinct type of system - one that has been shaped by its own particular set of pressures.

This work is about estimating the hallucination rate for in-context learning (ICL) with Generative AI. In ICL, a conditional generative model (CGM) is prompted with a dataset and asked to make a prediction based on that dataset. The Bayesian interpretation of ICL assumes that the CGM is calculating a posterior predictive distribution over an unknown Bayesian model of a latent parameter and data. With this perspective, we define a hallucination as a generated prediction that has low-probability under the true latent parameter. We develop a new method that takes an ICL problem -- that is, a CGM, a dataset, and a prediction question -- and estimates the probability that a CGM will generate a hallucination. Our method only requires generating queries and responses from the model and evaluating its response log probability. We empirically evaluate our method on synthetic regression and natural language ICL tasks using large language models.

Class-incremental learning (CIL) is a particularly challenging variant of continual learning, where the goal is to learn to discriminate between all classes presented in an incremental fashion. Existing approaches often suffer from excessive forgetting and imbalance of the scores assigned to classes that have not been seen together during training. In this study, we introduce a novel approach, Prediction Error-based Classification (PEC), which differs from traditional discriminative and generative classification paradigms. PEC computes a class score by measuring the prediction error of a model trained to replicate the outputs of a frozen random neural network on data from that class. The method can be interpreted as approximating a classification rule based on Gaussian Process posterior variance. PEC offers several practical advantages, including sample efficiency, ease of tuning, and effectiveness even when data are presented one class at a time. Our empirical results show that PEC performs strongly in single-pass-through-data CIL, outperforming other rehearsal-free baselines in all cases and rehearsal-based methods with moderate replay buffer size in most cases across multiple benchmarks.

We present miniF2F, a dataset of formal Olympiad-level mathematics problems statements intended to provide a unified cross-system benchmark for neural theorem proving. The miniF2F benchmark currently targets Metamath, Lean, Isabelle (partially) and HOL Light (partially) and consists of 488 problem statements drawn from the AIME, AMC, and the International Mathematical Olympiad (IMO), as well as material from high-school and undergraduate mathematics courses. We report baseline results using GPT-f, a neural theorem prover based on GPT-3 and provide an analysis of its performance. We intend for miniF2F to be a community-driven effort and hope that our benchmark will help spur advances in neural theorem proving.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

In this study, we introduce ANGST, a novel, first-of-its kind benchmark for depression-anxiety comorbidity classification from social media posts. Unlike contemporary datasets that often oversimplify the intricate interplay between different mental health disorders by treating them as isolated conditions, ANGST enables multi-label classification, allowing each post to be simultaneously identified as indicating depression and/or anxiety. Comprising 2876 meticulously annotated posts by expert psychologists and an additional 7667 silver-labeled posts, ANGST posits a more representative sample of online mental health discourse. Moreover, we benchmark ANGST using various state-of-the-art language models, ranging from Mental-BERT to GPT-4. Our results provide significant insights into the capabilities and limitations of these models in complex diagnostic scenarios. While GPT-4 generally outperforms other models, none achieve an F1 score exceeding 72% in multi-class comorbid classification, underscoring the ongoing challenges in applying language models to mental health diagnostics.

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context of message-passing neural networks, we build hierarchies of sum-product networks (SPNs) where the parameters of a parent SPN are learnable transformations of the a-posterior mixing probabilities of its children's sum units. Due to weight sharing and the tree-shaped computation graphs of GSPNs, we obtain the efficiency and efficacy of deep graph networks with the additional advantages of a probabilistic model. We show the model's competitiveness on scarce supervision scenarios, under missing data, and for graph classification in comparison to popular neural models. We complement the experiments with qualitative analyses on hyper-parameters and the model's ability to answer probabilistic queries.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Deep Graph Neural Networks (GNNs) show promising performance on a range of graph tasks, yet at present are costly to run and lack many of the optimisations applied to DNNs. We show, for the first time, how to systematically quantise GNNs with minimal or no loss in performance using Network Architecture Search (NAS). We define the possible quantisation search space of GNNs. The proposed novel NAS mechanism, named Low Precision Graph NAS (LPGNAS), constrains both architecture and quantisation choices to be differentiable. LPGNAS learns the optimal architecture coupled with the best quantisation strategy for different components in the GNN automatically using back-propagation in a single search round. On eight different datasets, solving the task of classifying unseen nodes in a graph, LPGNAS generates quantised models with significant reductions in both model and buffer sizes but with similar accuracy to manually designed networks and other NAS results. In particular, on the Pubmed dataset, LPGNAS shows a better size-accuracy Pareto frontier compared to seven other manual and searched baselines, offering a 2.3 times reduction in model size but a 0.4% increase in accuracy when compared to the best NAS competitor. Finally, from our collected quantisation statistics on a wide range of datasets, we suggest a W4A8 (4-bit weights, 8-bit activations) quantisation strategy might be the bottleneck for naive GNN quantisations.

In the Venture Capital(VC) industry, predicting the success of startups is challenging due to limited financial data and the need for subjective revenue forecasts. Previous methods based on time series analysis or deep learning often fall short as they fail to incorporate crucial inter-company relationships such as competition and collaboration. Regarding the issues, we propose a novel approach using GrahphRAG augmented time series model. With GraphRAG, time series predictive methods are enhanced by integrating these vital relationships into the analysis framework, allowing for a more dynamic understanding of the startup ecosystem in venture capital. Our experimental results demonstrate that our model significantly outperforms previous models in startup success predictions. To the best of our knowledge, our work is the first application work of GraphRAG.

Domain generalization (DG) is proposed to deal with the issue of domain shift, which occurs when statistical differences exist between source and target domains. However, most current methods do not account for a common realistic scenario where the source and target domains have different classes. To overcome this deficiency, open set domain generalization (OSDG) then emerges as a more practical setting to recognize unseen classes in unseen domains. An intuitive approach is to use multiple one-vs-all classifiers to define decision boundaries for each class and reject the outliers as unknown. However, the significant class imbalance between positive and negative samples often causes the boundaries biased towards positive ones, resulting in misclassification for known samples in the unseen target domain. In this paper, we propose a novel meta-learning-based framework called dualistic MEta-learning with joint DomaIn-Class matching (MEDIC), which considers gradient matching towards inter-domain and inter-class splits simultaneously to find a generalizable boundary balanced for all tasks. Experimental results demonstrate that MEDIC not only outperforms previous methods in open set scenarios, but also maintains competitive close set generalization ability at the same time. Our code is available at https://github.com/zzwdx/MEDIC.

Recent advances in generative artificial intelligence (AI) have shown promise in accurately grading open-ended student responses. However, few prior works have explored grading handwritten responses due to a lack of data and the challenge of combining visual and textual information. In this work, we leverage state-of-the-art multi-modal AI models, in particular GPT-4o, to automatically grade handwritten responses to college-level math exams. Using real student responses to questions in a probability theory exam, we evaluate GPT-4o's alignment with ground-truth scores from human graders using various prompting techniques. We find that while providing rubrics improves alignment, the model's overall accuracy is still too low for real-world settings, showing there is significant room for growth in this task.

This paper introduces a novel type theory and logic for probabilistic reasoning. Its logic is quantitative, with fuzzy predicates. It includes normalisation and conditioning of states. This conditioning uses a key aspect that distinguishes our probabilistic type theory from quantum type theory, namely the bijective correspondence between predicates and side-effect free actions (called instrument, or assert, maps). The paper shows how suitable computation rules can be derived from this predicate-action correspondence, and uses these rules for calculating conditional probabilities in two well-known examples of Bayesian reasoning in (graphical) models. Our type theory may thus form the basis for a mechanisation of Bayesian inference.

We study the connection between multicalibration and boosting for squared error regression. First we prove a useful characterization of multicalibration in terms of a ``swap regret'' like condition on squared error. Using this characterization, we give an exceedingly simple algorithm that can be analyzed both as a boosting algorithm for regression and as a multicalibration algorithm for a class H that makes use only of a standard squared error regression oracle for H. We give a weak learning assumption on H that ensures convergence to Bayes optimality without the need to make any realizability assumptions -- giving us an agnostic boosting algorithm for regression. We then show that our weak learning assumption on H is both necessary and sufficient for multicalibration with respect to H to imply Bayes optimality. We also show that if H satisfies our weak learning condition relative to another class C then multicalibration with respect to H implies multicalibration with respect to C. Finally we investigate the empirical performance of our algorithm experimentally using an open source implementation that we make available. Our code repository can be found at https://github.com/Declancharrison/Level-Set-Boosting.

In this paper, we introduce a conformal prediction method to construct prediction sets in a oneshot federated learning setting. More specifically, we define a quantile-of-quantiles estimator and prove that for any distribution, it is possible to output prediction sets with desired coverage in only one round of communication. To mitigate privacy issues, we also describe a locally differentially private version of our estimator. Finally, over a wide range of experiments, we show that our method returns prediction sets with coverage and length very similar to those obtained in a centralized setting. Overall, these results demonstrate that our method is particularly well-suited to perform conformal predictions in a one-shot federated learning setting.

We study the optimisation problem associated with Gaussian process regression using squared loss. The most common approach to this problem is to apply an exact solver, such as conjugate gradient descent, either directly, or to a reduced-order version of the problem. Recently, driven by successes in deep learning, stochastic gradient descent has gained traction as an alternative. In this paper, we show that when done rightx2014by which we mean using specific insights from the optimisation and kernel communitiesx2014this approach is highly effective. We thus introduce a particular stochastic dual gradient descent algorithm, that may be implemented with a few lines of code using any deep learning framework. We explain our design decisions by illustrating their advantage against alternatives with ablation studies and show that the new method is highly competitive. Our evaluations on standard regression benchmarks and a Bayesian optimisation task set our approach apart from preconditioned conjugate gradients, variational Gaussian process approximations, and a previous version of stochastic gradient descent for Gaussian processes. On a molecular binding affinity prediction task, our method places Gaussian process regression on par in terms of performance with state-of-the-art graph neural networks.

The ability to engineer novel proteins with higher fitness for a desired property would be revolutionary for biotechnology and medicine. Modeling the combinatorially large space of sequences is infeasible; prior methods often constrain optimization to a small mutational radius, but this drastically limits the design space. Instead of heuristics, we propose smoothing the fitness landscape to facilitate protein optimization. First, we formulate protein fitness as a graph signal then use Tikunov regularization to smooth the fitness landscape. We find optimizing in this smoothed landscape leads to improved performance across multiple methods in the GFP and AAV benchmarks. Second, we achieve state-of-the-art results utilizing discrete energy-based models and MCMC in the smoothed landscape. Our method, called Gibbs sampling with Graph-based Smoothing (GGS), demonstrates a unique ability to achieve 2.5 fold fitness improvement (with in-silico evaluation) over its training set. GGS demonstrates potential to optimize proteins in the limited data regime. Code: https://github.com/kirjner/GGS

Paging is a prototypical problem in the area of online algorithms. It has also played a central role in the development of learning-augmented algorithms -- a recent line of research that aims to ameliorate the shortcomings of classical worst-case analysis by giving algorithms access to predictions. Such predictions can typically be generated using a machine learning approach, but they are inherently imperfect. Previous work on learning-augmented paging has investigated predictions on (i) when the current page will be requested again (reoccurrence predictions), (ii) the current state of the cache in an optimal algorithm (state predictions), (iii) all requests until the current page gets requested again, and (iv) the relative order in which pages are requested. We study learning-augmented paging from the new perspective of requiring the least possible amount of predicted information. More specifically, the predictions obtained alongside each page request are limited to one bit only. We consider two natural such setups: (i) discard predictions, in which the predicted bit denotes whether or not it is ``safe'' to evict this page, and (ii) phase predictions, where the bit denotes whether the current page will be requested in the next phase (for an appropriate partitioning of the input into phases). We develop algorithms for each of the two setups that satisfy all three desirable properties of learning-augmented algorithms -- that is, they are consistent, robust and smooth -- despite being limited to a one-bit prediction per request. We also present lower bounds establishing that our algorithms are essentially best possible.

Previous studies have typically assumed that large language models are unable to accurately perform arithmetic operations, particularly multiplication of >8 digits, and operations involving decimals and fractions, without the use of calculator tools. This paper aims to challenge this misconception. With sufficient training data, a 2 billion-parameter language model can accurately perform multi-digit arithmetic operations with almost 100% accuracy without data leakage, significantly surpassing GPT-4 (whose multi-digit multiplication accuracy is only 4.3%). We also demonstrate that our MathGLM, fine-tuned from GLM-10B on a dataset with additional multi-step arithmetic operations and math problems described in text, achieves similar performance to GPT-4 on a 5,000-samples Chinese math problem test set.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

We evaluate ChatGPT's ability to solve algorithm problems from the CLRS benchmark suite that is designed for GNNs. The benchmark requires the use of a specified classical algorithm to solve a given problem. We find that ChatGPT outperforms specialist GNN models, using Python to successfully solve these problems. This raises new points in the discussion about learning algorithms with neural networks and how we think about what out of distribution testing looks like with web scale training data.

Analytical framework for predicting General Matrix Multiplication (GEMM) performance on modern GPUs, focusing on runtime, power consumption, and energy efficiency. Our study employs two approaches: a custom-implemented tiled matrix multiplication kernel for fundamental analysis, and NVIDIA's CUTLASS library for comprehensive performance data collection across advanced configurations. Using the NVIDIA RTX 4070 as our experimental platform, we developed a Random Forest-based prediction model with multi-output regression capability. Through analysis of both naive tiled matrix multiplication with varying tile sizes (1 to 32) and 16,128 CUTLASS GEMM operations across diverse configurations, we identified critical performance patterns related to matrix dimensions, thread block configurations, and memory access patterns. Our framework achieved exceptional accuracy with an R^2 score of 0.98 for runtime prediction (mean error 15.57%) and 0.78 for power prediction (median error 5.42%). The system successfully predicts performance across matrix sizes, demonstrating robust scaling behavior. Our results show that optimal tile size selection can improve performance by up to 3.2x while reducing power consumption by 22% compared to baseline configurations. Analysis of shared memory utilization and SM occupancy reveals that tile sizes of 16x16 achieve the best balance between parallelism and resource usage. The implementation of our framework, including prediction models and analysis tools, is available as an open-source project at GPPerf [https://github.com/pavlyhalim/GPPerf].

When users can benefit from certain predictive outcomes, they may be prone to act to achieve those outcome, e.g., by strategically modifying their features. The goal in strategic classification is therefore to train predictive models that are robust to such behavior. However, the conventional framework assumes that changing features does not change actual outcomes, which depicts users as "gaming" the system. Here we remove this assumption, and study learning in a causal strategic setting where true outcomes do change. Focusing on accuracy as our primary objective, we show how strategic behavior and causal effects underlie two complementing forms of distribution shift. We characterize these shifts, and propose a learning algorithm that balances between these two forces and over time, and permits end-to-end training. Experiments on synthetic and semi-synthetic data demonstrate the utility of our approach.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

A data-driven model (DDM) suitable for regional weather forecasting applications is presented. The model extends the Artificial Intelligence Forecasting System by introducing a stretched-grid architecture that dedicates higher resolution over a regional area of interest and maintains a lower resolution elsewhere on the globe. The model is based on graph neural networks, which naturally affords arbitrary multi-resolution grid configurations. The model is applied to short-range weather prediction for the Nordics, producing forecasts at 2.5 km spatial and 6 h temporal resolution. The model is pre-trained on 43 years of global ERA5 data at 31 km resolution and is further refined using 3.3 years of 2.5 km resolution operational analyses from the MetCoOp Ensemble Prediction System (MEPS). The performance of the model is evaluated using surface observations from measurement stations across Norway and is compared to short-range weather forecasts from MEPS. The DDM outperforms both the control run and the ensemble mean of MEPS for 2 m temperature. The model also produces competitive precipitation and wind speed forecasts, but is shown to underestimate extreme events.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

In this review, we explore the potential applications of Artificial General Intelligence (AGI) models in healthcare, focusing on foundational Large Language Models (LLMs), Large Vision Models, and Large Multimodal Models. We emphasize the importance of integrating clinical expertise, domain knowledge, and multimodal capabilities into AGI models. In addition, we lay out key roadmaps that guide the development and deployment of healthcare AGI models. Throughout the review, we provide critical perspectives on the potential challenges and pitfalls associated with deploying large-scale AGI models in the medical field. This comprehensive review aims to offer insights into the future implications of AGI in medical imaging, healthcare and beyond.

Can meta-learning discover generic ways of processing time series (TS) from a diverse dataset so as to greatly improve generalization on new TS coming from different datasets? This work provides positive evidence to this using a broad meta-learning framework which we show subsumes many existing meta-learning algorithms. Our theoretical analysis suggests that residual connections act as a meta-learning adaptation mechanism, generating a subset of task-specific parameters based on a given TS input, thus gradually expanding the expressive power of the architecture on-the-fly. The same mechanism is shown via linearization analysis to have the interpretation of a sequential update of the final linear layer. Our empirical results on a wide range of data emphasize the importance of the identified meta-learning mechanisms for successful zero-shot univariate forecasting, suggesting that it is viable to train a neural network on a source TS dataset and deploy it on a different target TS dataset without retraining, resulting in performance that is at least as good as that of state-of-practice univariate forecasting models.

Large Language Models (LLMs) exhibit impressive performance across various domains but still struggle with arithmetic reasoning tasks. Recent work shows the effectiveness of prompt design methods in enhancing reasoning capabilities. However, these approaches overlook crucial requirements for prior knowledge of specific concepts, theorems, and tricks to tackle most arithmetic reasoning problems successfully. To address this issue, we propose a novel and effective Teaching-Inspired Integrated Framework, which emulates the instructional process of a teacher guiding students. This method equips LLMs with essential concepts, relevant theorems, and similar problems with analogous solution approaches, facilitating the enhancement of reasoning abilities. Additionally, we introduce two new Chinese datasets, MathMC and MathToF, both with detailed explanations and answers. Experiments are conducted on nine benchmarks which demonstrates that our approach improves the reasoning accuracy of LLMs. With GPT-4 and our framework, we achieve new state-of-the-art performance on four math benchmarks (AddSub, SVAMP, Math23K and AQuA) with accuracies of 98.2% (+3.3%), 93.9% (+0.2%), 94.3% (+7.2%) and 81.1% (+1.2%). Our data and code are available at https://github.com/SallyTan13/Teaching-Inspired-Prompting.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

Language models are not accurate in numerical problems. Their architecture does not allow for anything less than a probabilistic next word. This paper introduces ComputeGPT: an approach of creating a chat model able to answer computational problems through running on-demand code. ComputeGPT converts each question to relevant code, runs the code, and returns the computed answer as part of the chat. We combine this approach with a local browser-based Python interpretation and fine-tuned prompts in order to achieve state-of-the-art efficiency on numerical problems and provide a suitable front-end and safe environment for the code to be executed in.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

Background: General-purpose large language models that utilize both text and images have not been evaluated on a diverse array of challenging medical cases. Methods: Using 934 cases from the NEJM Image Challenge published between 2005 and 2023, we evaluated the accuracy of the recently released Generative Pre-trained Transformer 4 with Vision model (GPT-4V) compared to human respondents overall and stratified by question difficulty, image type, and skin tone. We further conducted a physician evaluation of GPT-4V on 69 NEJM clinicopathological conferences (CPCs). Analyses were conducted for models utilizing text alone, images alone, and both text and images. Results: GPT-4V achieved an overall accuracy of 61% (95% CI, 58 to 64%) compared to 49% (95% CI, 49 to 50%) for humans. GPT-4V outperformed humans at all levels of difficulty and disagreement, skin tones, and image types; the exception was radiographic images, where performance was equivalent between GPT-4V and human respondents. Longer, more informative captions were associated with improved performance for GPT-4V but similar performance for human respondents. GPT-4V included the correct diagnosis in its differential for 80% (95% CI, 68 to 88%) of CPCs when using text alone, compared to 58% (95% CI, 45 to 70%) of CPCs when using both images and text. Conclusions: GPT-4V outperformed human respondents on challenging medical cases and was able to synthesize information from both images and text, but performance deteriorated when images were added to highly informative text. Overall, our results suggest that multimodal AI models may be useful in medical diagnostic reasoning but that their accuracy may depend heavily on context.

The performance of large language models (LLMs) on existing reasoning benchmarks has significantly improved over the past years. In response, we present JEEBench, a considerably more challenging benchmark dataset for evaluating the problem solving abilities of LLMs. We curate 515 challenging pre-engineering mathematics, physics and chemistry problems from the highly competitive IIT JEE-Advanced exam. Long-horizon reasoning on top of deep in-domain knowledge is essential for solving problems in this benchmark. Our evaluation on various open-source and proprietary models reveals that the highest performance, even after using techniques like self-consistency, self-refinement and chain-of-thought prompting, is less than 40%. The typical failure modes of GPT-4, the best model, are errors in algebraic manipulation, difficulty in grounding abstract concepts into mathematical equations accurately and failure in retrieving relevant domain-specific concepts. We also observe that by mere prompting, GPT-4 is unable to assess risk introduced by negative marking for incorrect answers. For this, we develop a post-hoc confidence-thresholding method over self-consistency, which enables effective response selection. We hope that our challenging benchmark will guide future re-search in problem-solving using LLMs.

The performance of Large Language Models (LLMs) in reasoning tasks depends heavily on prompt design, with Chain-of-Thought (CoT) and self-consistency being critical methods that enhance this ability. However, these methods do not fully exploit the answers generated by the LLM to guide subsequent responses. This paper proposes a new prompting method, named Progressive-Hint Prompting (PHP), that enables automatic multiple interactions between users and LLMs by using previously generated answers as hints to progressively guide toward the correct answers. PHP is orthogonal to CoT and self-consistency, making it easy to combine with state-of-the-art techniques to further improve performance. We conducted extensive and comprehensive experiments on seven benchmarks. The results show that PHP significantly improves accuracy while remaining highly efficient. For instance, with text-davinci-003, we observed a 4.2% improvement on GSM8K with greedy decoding compared to Complex CoT, and a 46.17% reduction in sample paths with self-consistency. With GPT-4 and PHP, we achieve state-of-the-art performances on SVAMP (89.1% -> 91.9%), GSM8K (92% -> 95.5%), AQuA (76.4% -> 79.9%) and MATH (50.3% -> 53.9%).

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

The rapid advancement of large language models (LLMs) such as GPT-3, PaLM, and Llama has significantly transformed natural language processing, showcasing remarkable capabilities in understanding and generating language. However, these models often struggle with tasks requiring complex reasoning, particularly in mathematical problem-solving, due in part to the scarcity of large-scale, high-quality, domain-specific datasets necessary for training sophisticated reasoning abilities. To address this limitation, we introduce Template-based Data Generation (TDG), a novel approach that leverages LLMs (GPT-4) to automatically generate parameterized meta-templates, which are then used to synthesize a vast array of high-quality problems and solutions. Leveraging TDG, we create TemplateMath Part I: TemplateGSM, a dataset comprising over 7 million synthetically generated grade school math problems--each accompanied by code-based and natural language solutions--with the potential to generate an effectively unlimited number more. This dataset alleviates the scarcity of large-scale mathematical datasets and serves as a valuable resource for pre-training, fine-tuning, and evaluating LLMs in mathematical reasoning. Our method not only enables the generation of virtually infinite data but also elevates data augmentation to a new level by using GPT-4 for meta-template generation, ensuring diverse and high-quality problem structures. The TemplateMath Part I: TemplateGSM dataset is publicly available at https://huggingface.co/datasets/math-ai/TemplateGSM. The code is available at https://github.com/iiis-ai/TemplateMath.

Generative models have become widely used in biomedical entity linking (BioEL) due to their excellent performance and efficient memory usage. However, these models are usually trained only with positive samples--entities that match the input mention's identifier--and do not explicitly learn from hard negative samples, which are entities that look similar but have different meanings. To address this limitation, we introduce ANGEL (Learning from Negative Samples in Generative Biomedical Entity Linking), the first framework that trains generative BioEL models using negative samples. Specifically, a generative model is initially trained to generate positive samples from the knowledge base for given input entities. Subsequently, both correct and incorrect outputs are gathered from the model's top-k predictions. The model is then updated to prioritize the correct predictions through direct preference optimization. Our models fine-tuned with ANGEL outperform the previous best baseline models by up to an average top-1 accuracy of 1.4% on five benchmarks. When incorporating our framework into pre-training, the performance improvement further increases to 1.7%, demonstrating its effectiveness in both the pre-training and fine-tuning stages. Our code is available at https://github.com/dmis-lab/ANGEL.

Machine learning techniques are effective for building predictive models because they identify patterns in large datasets. Development of a model for complex real-life problems often stop at the point of publication, proof of concept or when made accessible through some mode of deployment. However, a model in the medical domain risks becoming obsolete as patient demographics, systems and clinical practices change. The maintenance and monitoring of predictive model performance post-publication is crucial to enable their safe and effective long-term use. We will assess the infrastructure required to monitor the outputs of a machine learning algorithm, and present two scenarios with examples of monitoring and updates of models, firstly on a breast cancer prognosis model trained on public longitudinal data, and secondly on a neurodegenerative stratification algorithm that is currently being developed and tested in clinic.

Score-based generative models (SGMs) are a powerful class of generative models that exhibit remarkable empirical performance. Score-based generative modelling (SGM) consists of a ``noising'' stage, whereby a diffusion is used to gradually add Gaussian noise to data, and a generative model, which entails a ``denoising'' process defined by approximating the time-reversal of the diffusion. Existing SGMs assume that data is supported on a Euclidean space, i.e. a manifold with flat geometry. In many domains such as robotics, geoscience or protein modelling, data is often naturally described by distributions living on Riemannian manifolds and current SGM techniques are not appropriate. We introduce here Riemannian Score-based Generative Models (RSGMs), a class of generative models extending SGMs to Riemannian manifolds. We demonstrate our approach on a variety of manifolds, and in particular with earth and climate science spherical data.

Large Language Models (LLMs) and multi-agent systems have shown impressive capabilities in natural language tasks but face challenges in clinical trial applications, primarily due to limited access to external knowledge. Recognizing the potential of advanced clinical trial tools that aggregate and predict based on the latest medical data, we propose an integrated solution to enhance their accessibility and utility. We introduce Clinical Agent System (ClinicalAgent), a clinical multi-agent system designed for clinical trial tasks, leveraging GPT-4, multi-agent architectures, LEAST-TO-MOST, and ReAct reasoning technology. This integration not only boosts LLM performance in clinical contexts but also introduces novel functionalities. The proposed method achieves competitive predictive performance in clinical trial outcome prediction (0.7908 PR-AUC), obtaining a 0.3326 improvement over the standard prompt Method. Publicly available code can be found at https://anonymous.4open.science/r/ClinicalAgent-6671.

As large language models (LLMs) have demonstrated their powerful capabilities in plenty of domains and tasks, including context understanding, code generation, language generation, data storytelling, etc., many data analysts may raise concerns if their jobs will be replaced by AI. This controversial topic has drawn a lot of attention in public. However, we are still at a stage of divergent opinions without any definitive conclusion. Motivated by this, we raise the research question of "is GPT-4 a good data analyst?" in this work and aim to answer it by conducting head-to-head comparative studies. In detail, we regard GPT-4 as a data analyst to perform end-to-end data analysis with databases from a wide range of domains. We propose a framework to tackle the problems by carefully designing the prompts for GPT-4 to conduct experiments. We also design several task-specific evaluation metrics to systematically compare the performance between several professional human data analysts and GPT-4. Experimental results show that GPT-4 can achieve comparable performance to humans. We also provide in-depth discussions about our results to shed light on further studies before we reach the conclusion that GPT-4 can replace data analysts.

Spatio-Temporal Graph (STG) forecasting is a fundamental task in many real-world applications. Spatio-Temporal Graph Neural Networks have emerged as the most popular method for STG forecasting, but they often struggle with temporal out-of-distribution (OoD) issues and dynamic spatial causation. In this paper, we propose a novel framework called CaST to tackle these two challenges via causal treatments. Concretely, leveraging a causal lens, we first build a structural causal model to decipher the data generation process of STGs. To handle the temporal OoD issue, we employ the back-door adjustment by a novel disentanglement block to separate invariant parts and temporal environments from input data. Moreover, we utilize the front-door adjustment and adopt the Hodge-Laplacian operator for edge-level convolution to model the ripple effect of causation. Experiments results on three real-world datasets demonstrate the effectiveness and practicality of CaST, which consistently outperforms existing methods with good interpretability.

Medical benchmark datasets significantly contribute to developing Large Language Models (LLMs) for medical knowledge extraction, diagnosis, summarization, and other uses. Yet, current benchmarks are mainly derived from exam questions given to medical students or cases described in the medical literature, lacking the complexity of real-world patient cases that deviate from classic textbook abstractions. These include rare diseases, uncommon presentations of common diseases, and unexpected treatment responses. Here, we construct Clinically Uncommon Patient Cases and Diagnosis Dataset (CUPCase) based on 3,562 real-world case reports from BMC, including diagnoses in open-ended textual format and as multiple-choice options with distractors. Using this dataset, we evaluate the ability of state-of-the-art LLMs, including both general-purpose and Clinical LLMs, to identify and correctly diagnose a patient case, and test models' performance when only partial information about cases is available. Our findings show that general-purpose GPT-4o attains the best performance in both the multiple-choice task (average accuracy of 87.9%) and the open-ended task (BERTScore F1 of 0.764), outperforming several LLMs with a focus on the medical domain such as Meditron-70B and MedLM-Large. Moreover, GPT-4o was able to maintain 87% and 88% of its performance with only the first 20% of tokens of the case presentation in multiple-choice and free text, respectively, highlighting the potential of LLMs to aid in early diagnosis in real-world cases. CUPCase expands our ability to evaluate LLMs for clinical decision support in an open and reproducible manner.

Automated theorem proving (ATP) has become an appealing domain for exploring the reasoning ability of the recent successful generative language models. However, current ATP benchmarks mainly focus on symbolic inference, but rarely involve the understanding of complex number combination reasoning. In this work, we propose TRIGO, an ATP benchmark that not only requires a model to reduce a trigonometric expression with step-by-step proofs but also evaluates a generative LM's reasoning ability on formulas and its capability to manipulate, group, and factor number terms. We gather trigonometric expressions and their reduced forms from the web, annotate the simplification process manually, and translate it into the Lean formal language system. We then automatically generate additional examples from the annotated samples to expand the dataset. Furthermore, we develop an automatic generator based on Lean-Gym to create dataset splits of varying difficulties and distributions in order to thoroughly analyze the model's generalization ability. Our extensive experiments show our proposed TRIGO poses a new challenge for advanced generative LM's including GPT-4 which is pre-trained on a considerable amount of open-source formal theorem-proving language data, and provide a new tool to study the generative LM's ability on both formal and mathematical reasoning.

Pruning refers to the elimination of trivial weights from neural networks. The sub-networks within an overparameterized model produced after pruning are often called Lottery tickets. This research aims to generate winning lottery tickets from a set of lottery tickets that can achieve similar accuracy to the original unpruned network. We introduce a novel winning ticket called Cyclic Overlapping Lottery Ticket (COLT) by data splitting and cyclic retraining of the pruned network from scratch. We apply a cyclic pruning algorithm that keeps only the overlapping weights of different pruned models trained on different data segments. Our results demonstrate that COLT can achieve similar accuracies (obtained by the unpruned model) while maintaining high sparsities. We show that the accuracy of COLT is on par with the winning tickets of Lottery Ticket Hypothesis (LTH) and, at times, is better. Moreover, COLTs can be generated using fewer iterations than tickets generated by the popular Iterative Magnitude Pruning (IMP) method. In addition, we also notice COLTs generated on large datasets can be transferred to small ones without compromising performance, demonstrating its generalizing capability. We conduct all our experiments on Cifar-10, Cifar-100 & TinyImageNet datasets and report superior performance than the state-of-the-art methods.

Feature attribution methods identify which features of an input most influence a model's output. Most widely-used feature attribution methods (such as SHAP, LIME, and Grad-CAM) are "class-dependent" methods in that they generate a feature attribution vector as a function of class. In this work, we demonstrate that class-dependent methods can "leak" information about the selected class, making that class appear more likely than it is. Thus, an end user runs the risk of drawing false conclusions when interpreting an explanation generated by a class-dependent method. In contrast, we introduce "distribution-aware" methods, which favor explanations that keep the label's distribution close to its distribution given all features of the input. We introduce SHAP-KL and FastSHAP-KL, two baseline distribution-aware methods that compute Shapley values. Finally, we perform a comprehensive evaluation of seven class-dependent and three distribution-aware methods on three clinical datasets of different high-dimensional data types: images, biosignals, and text.

Recent popularity surrounds large AI language models due to their impressive natural language capabilities. They contribute significantly to language-related tasks, including prompt-based learning, making them valuable for various specific tasks. This approach unlocks their full potential, enhancing precision and generalization. Research communities are actively exploring their applications, with ChatGPT receiving recognition. Despite extensive research on large language models, their potential in recommendation scenarios still needs to be explored. This study aims to fill this gap by investigating ChatGPT's capabilities as a zero-shot recommender system. Our goals include evaluating its ability to use user preferences for recommendations, reordering existing recommendation lists, leveraging information from similar users, and handling cold-start situations. We assess ChatGPT's performance through comprehensive experiments using three datasets (MovieLens Small, Last.FM, and Facebook Book). We compare ChatGPT's performance against standard recommendation algorithms and other large language models, such as GPT-3.5 and PaLM-2. To measure recommendation effectiveness, we employ widely-used evaluation metrics like Mean Average Precision (MAP), Recall, Precision, F1, normalized Discounted Cumulative Gain (nDCG), Item Coverage, Expected Popularity Complement (EPC), Average Coverage of Long Tail (ACLT), Average Recommendation Popularity (ARP), and Popularity-based Ranking-based Equal Opportunity (PopREO). Through thoroughly exploring ChatGPT's abilities in recommender systems, our study aims to contribute to the growing body of research on the versatility and potential applications of large language models. Our experiment code is available on the GitHub repository: https://github.com/sisinflab/Recommender-ChatGPT

We introduce NeuralProphet, a successor to Facebook Prophet, which set an industry standard for explainable, scalable, and user-friendly forecasting frameworks. With the proliferation of time series data, explainable forecasting remains a challenging task for business and operational decision making. Hybrid solutions are needed to bridge the gap between interpretable classical methods and scalable deep learning models. We view Prophet as a precursor to such a solution. However, Prophet lacks local context, which is essential for forecasting the near-term future and is challenging to extend due to its Stan backend. NeuralProphet is a hybrid forecasting framework based on PyTorch and trained with standard deep learning methods, making it easy for developers to extend the framework. Local context is introduced with auto-regression and covariate modules, which can be configured as classical linear regression or as Neural Networks. Otherwise, NeuralProphet retains the design philosophy of Prophet and provides the same basic model components. Our results demonstrate that NeuralProphet produces interpretable forecast components of equivalent or superior quality to Prophet on a set of generated time series. NeuralProphet outperforms Prophet on a diverse collection of real-world datasets. For short to medium-term forecasts, NeuralProphet improves forecast accuracy by 55 to 92 percent.

Large Language Models (LLMs) have garnered considerable interest within both academic and industrial. Yet, the application of LLMs to graph data remains under-explored. In this study, we evaluate the capabilities of four LLMs in addressing several analytical problems with graph data. We employ four distinct evaluation metrics: Comprehension, Correctness, Fidelity, and Rectification. Our results show that: 1) LLMs effectively comprehend graph data in natural language and reason with graph topology. 2) GPT models can generate logical and coherent results, outperforming alternatives in correctness. 3) All examined LLMs face challenges in structural reasoning, with techniques like zero-shot chain-of-thought and few-shot prompting showing diminished efficacy. 4) GPT models often produce erroneous answers in multi-answer tasks, raising concerns in fidelity. 5) GPT models exhibit elevated confidence in their outputs, potentially hindering their rectification capacities. Notably, GPT-4 has demonstrated the capacity to rectify responses from GPT-3.5-turbo and its own previous iterations. The code is available at: https://github.com/Ayame1006/LLMtoGraph.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

We present the Chinese Elementary School Math Word Problems (CMATH) dataset, comprising 1.7k elementary school-level math word problems with detailed annotations, source from actual Chinese workbooks and exams. This dataset aims to provide a benchmark tool for assessing the following question: to what grade level of elementary school math do the abilities of popular large language models (LLMs) correspond? We evaluate a variety of popular LLMs, including both commercial and open-source options, and discover that only GPT-4 achieves success (accuracy geq 60\%) across all six elementary school grades, while other models falter at different grade levels. Furthermore, we assess the robustness of several top-performing LLMs by augmenting the original problems in the CMATH dataset with distracting information. Our findings reveal that GPT-4 is able to maintains robustness, while other model fail. We anticipate that our study will expose limitations in LLMs' arithmetic and reasoning capabilities, and promote their ongoing development and advancement.