Daily Papers

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a BART-like model with an order of magnitude more compute than previous self-supervised molecular representations. In-depth evaluations show that BARTSmiles consistently outperforms other self-supervised representations across classification, regression, and generation tasks setting a new state-of-the-art on 11 tasks. We then quantitatively show that when applied to the molecular domain, the BART objective learns representations that implicitly encode our downstream tasks of interest. For example, by selecting seven neurons from a frozen BARTSmiles, we can obtain a model having performance within two percentage points of the full fine-tuned model on task Clintox. Lastly, we show that standard attribution interpretability methods, when applied to BARTSmiles, highlight certain substructures that chemists use to explain specific properties of molecules. The code and the pretrained model are publicly available.

This paper demonstrates that multilingual denoising pre-training produces significant performance gains across a wide variety of machine translation (MT) tasks. We present mBART -- a sequence-to-sequence denoising auto-encoder pre-trained on large-scale monolingual corpora in many languages using the BART objective. mBART is one of the first methods for pre-training a complete sequence-to-sequence model by denoising full texts in multiple languages, while previous approaches have focused only on the encoder, decoder, or reconstructing parts of the text. Pre-training a complete model allows it to be directly fine tuned for supervised (both sentence-level and document-level) and unsupervised machine translation, with no task-specific modifications. We demonstrate that adding mBART initialization produces performance gains in all but the highest-resource settings, including up to 12 BLEU points for low resource MT and over 5 BLEU points for many document-level and unsupervised models. We also show it also enables new types of transfer to language pairs with no bi-text or that were not in the pre-training corpus, and present extensive analysis of which factors contribute the most to effective pre-training.

This thesis focuses on improving the pre-training of natural language models using unsupervised raw data to make them more efficient and aligned with downstream applications. In the first part, we introduce three alternative pre-training objectives to BERT's Masked Language Modeling (MLM), namely Random Token Substitution (RTS), Cluster-based Random Token Substitution (C-RTS), and Swapped Language Modeling (SLM). These objectives involve token swapping instead of masking, with RTS and C-RTS aiming to predict token originality and SLM predicting the original token values. Results show that RTS and C-RTS require less pre-training time while maintaining performance comparable to MLM. Surprisingly, SLM outperforms MLM on certain tasks despite using the same computational budget. In the second part, we proposes self-supervised pre-training tasks that align structurally with downstream applications, reducing the need for labeled data. We use large corpora like Wikipedia and CC-News to train models to recognize if text spans originate from the same paragraph or document in several ways. By doing continuous pre-training, starting from existing models like RoBERTa, ELECTRA, DeBERTa, BART, and T5, we demonstrate significant performance improvements in tasks like Fact Verification, Answer Sentence Selection, and Summarization. These improvements are especially pronounced when limited annotation data is available. The proposed objectives also achieve state-of-the-art results on various benchmark datasets, including FEVER (dev set), ASNQ, WikiQA, and TREC-QA, as well as enhancing the quality of summaries. Importantly, these techniques can be easily integrated with other methods without altering the internal structure of Transformer models, making them versatile for various NLP applications.

Active inference is a unifying theory for perception and action resting upon the idea that the brain maintains an internal model of the world by minimizing free energy. From a behavioral perspective, active inference agents can be seen as self-evidencing beings that act to fulfill their optimistic predictions, namely preferred outcomes or goals. In contrast, reinforcement learning requires human-designed rewards to accomplish any desired outcome. Although active inference could provide a more natural self-supervised objective for control, its applicability has been limited because of the shortcomings in scaling the approach to complex environments. In this work, we propose a contrastive objective for active inference that strongly reduces the computational burden in learning the agent's generative model and planning future actions. Our method performs notably better than likelihood-based active inference in image-based tasks, while also being computationally cheaper and easier to train. We compare to reinforcement learning agents that have access to human-designed reward functions, showing that our approach closely matches their performance. Finally, we also show that contrastive methods perform significantly better in the case of distractors in the environment and that our method is able to generalize goals to variations in the background. Website and code: https://contrastive-aif.github.io/

Large Language Models (LLMs) demonstrate remarkable generalizability across diverse tasks, yet genomic foundation models (GFMs) still require separate finetuning for each downstream application, creating significant overhead as model sizes grow. Moreover, existing GFMs are constrained by rigid output formats, limiting their applicability to various genomic tasks. In this work, we revisit the transformer-based auto-regressive models and introduce Omni-DNA, a family of cross-modal multi-task models ranging from 20 million to 1 billion parameters. Our approach consists of two stages: (i) pretraining on DNA sequences with next token prediction objective, and (ii) expanding the multi-modal task-specific tokens and finetuning for multiple downstream tasks simultaneously. When evaluated on the Nucleotide Transformer and GB benchmarks, Omni-DNA achieves state-of-the-art performance on 18 out of 26 tasks. Through multi-task finetuning, Omni-DNA addresses 10 acetylation and methylation tasks at once, surpassing models trained on each task individually. Finally, we design two complex genomic tasks, DNA2Function and Needle-in-DNA, which map DNA sequences to textual functional descriptions and images, respectively, indicating Omni-DNA's cross-modal capabilities to broaden the scope of genomic applications. All the models are available through https://huggingface.co/collections/zehui127

Recent research has adopted a new experimental field centered around the concept of text perturbations which has revealed that shuffled word order has little to no impact on the downstream performance of Transformer-based language models across many NLP tasks. These findings contradict the common understanding of how the models encode hierarchical and structural information and even question if the word order is modeled with position embeddings. To this end, this paper proposes nine probing datasets organized by the type of controllable text perturbation for three Indo-European languages with a varying degree of word order flexibility: English, Swedish and Russian. Based on the probing analysis of the M-BERT and M-BART models, we report that the syntactic sensitivity depends on the language and model pre-training objectives. We also find that the sensitivity grows across layers together with the increase of the perturbation granularity. Last but not least, we show that the models barely use the positional information to induce syntactic trees from their intermediate self-attention and contextualized representations.

The objective is the design of a Cellular Automata rule that can form patterns with 'touching' loops. A loop is defined as a closed path of 1-cells in a 2D grid on a zero background and with a zero border. A path cell is connected with two of its adjacent neighbors. In touching loops a path cell is also allowed to touch another on a diagonal. A CA rule was designed that can evolve stable touching loop patterns. The rule tries to cover the 2D space by overlapping tiles. The rule uses so-called templates, 5 x 5 matching patterns which are systematically derived from the given set of 3 x 3 tiles. The rule checks the pattern being evolved against a list of templates. If the outer neighbors of a template match, then the cell's state is set to the template's center value. Noise is injected if there is no matching template, or the tiles are not properly assembled. Thereby the evolution is driven to the desired loop patterns.

As the capabilities of artificial agents improve, they are being increasingly deployed to service multiple diverse objectives and stakeholders. However, the composition of these objectives is often performed ad hoc, with no clear justification. This paper takes a normative approach to multi-objective agency: from a set of intuitively appealing axioms, it is shown that Markovian aggregation of Markovian reward functions is not possible when the time preference (discount factor) for each objective may vary. It follows that optimal multi-objective agents must admit rewards that are non-Markovian with respect to the individual objectives. To this end, a practical non-Markovian aggregation scheme is proposed, which overcomes the impossibility with only one additional parameter for each objective. This work offers new insights into sequential, multi-objective agency and intertemporal choice, and has practical implications for the design of AI systems deployed to serve multiple generations of principals with varying time preference.

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., ell^1 or ell^2, such functionals provide more flexibility and allow using auxiliary information, such as class labels, to construct the required transport map. Existing methods for general costs are discrete and have limitations in practice, i.e. they do not provide an out-of-sample estimation. We address the challenge of designing a continuous OT approach for general costs that generalizes to new data points in high-dimensional spaces, such as images. Additionally, we provide the theoretical error analysis for our recovered transport plans. As an application, we construct a cost functional to map data distributions while preserving the class-wise structure.

Exploration bonuses in reinforcement learning guide long-horizon exploration by defining custom intrinsic objectives. Several exploration objectives like count-based bonuses, pseudo-counts, and state-entropy maximization are non-stationary and hence are difficult to optimize for the agent. While this issue is generally known, it is usually omitted and solutions remain under-explored. The key contribution of our work lies in transforming the original non-stationary rewards into stationary rewards through an augmented state representation. For this purpose, we introduce the Stationary Objectives For Exploration (SOFE) framework. SOFE requires identifying sufficient statistics for different exploration bonuses and finding an efficient encoding of these statistics to use as input to a deep network. SOFE is based on proposing state augmentations that expand the state space but hold the promise of simplifying the optimization of the agent's objective. We show that SOFE improves the performance of several exploration objectives, including count-based bonuses, pseudo-counts, and state-entropy maximization. Moreover, SOFE outperforms prior methods that attempt to stabilize the optimization of intrinsic objectives. We demonstrate the efficacy of SOFE in hard-exploration problems, including sparse-reward tasks, pixel-based observations, 3D navigation, and procedurally generated environments.

Most algorithms in reinforcement learning (RL) require that the objective is formalised with a Markovian reward function. However, it is well-known that certain tasks cannot be expressed by means of an objective in the Markov rewards formalism, motivating the study of alternative objective-specification formalisms in RL such as Linear Temporal Logic and Multi-Objective Reinforcement Learning. To date, there has not yet been any thorough analysis of how these formalisms relate to each other in terms of their expressivity. We fill this gap in the existing literature by providing a comprehensive comparison of 17 salient objective-specification formalisms. We place these formalisms in a preorder based on their expressive power, and present this preorder as a Hasse diagram. We find a variety of limitations for the different formalisms, and argue that no formalism is both dominantly expressive and straightforward to optimise with current techniques. For example, we prove that each of Regularised RL, (Outer) Nonlinear Markov Rewards, Reward Machines, Linear Temporal Logic, and Limit Average Rewards can express a task that the others cannot. The significance of our results is twofold. First, we identify important expressivity limitations to consider when specifying objectives for policy optimization. Second, our results highlight the need for future research which adapts reward learning to work with a greater variety of formalisms, since many existing reward learning methods assume that the desired objective takes a Markovian form. Our work contributes towards a more cohesive understanding of the costs and benefits of different RL objective-specification formalisms.

For sophisticated reinforcement learning (RL) systems to interact usefully with real-world environments, we need to communicate complex goals to these systems. In this work, we explore goals defined in terms of (non-expert) human preferences between pairs of trajectory segments. We show that this approach can effectively solve complex RL tasks without access to the reward function, including Atari games and simulated robot locomotion, while providing feedback on less than one percent of our agent's interactions with the environment. This reduces the cost of human oversight far enough that it can be practically applied to state-of-the-art RL systems. To demonstrate the flexibility of our approach, we show that we can successfully train complex novel behaviors with about an hour of human time. These behaviors and environments are considerably more complex than any that have been previously learned from human feedback.

The reward hypothesis posits that, "all of what we mean by goals and purposes can be well thought of as maximization of the expected value of the cumulative sum of a received scalar signal (reward)." We aim to fully settle this hypothesis. This will not conclude with a simple affirmation or refutation, but rather specify completely the implicit requirements on goals and purposes under which the hypothesis holds.

We present a flow-based approach to the optimal transport (OT) problem between two continuous distributions pi_0,pi_1 on R^d, of minimizing a transport cost E[c(X_1-X_0)] in the set of couplings (X_0,X_1) whose marginal distributions on X_0,X_1 equals pi_0,pi_1, respectively, where c is a cost function. Our method iteratively constructs a sequence of neural ordinary differentiable equations (ODE), each learned by solving a simple unconstrained regression problem, which monotonically reduce the transport cost while automatically preserving the marginal constraints. This yields a monotonic interior approach that traverses inside the set of valid couplings to decrease the transport cost, which distinguishes itself from most existing approaches that enforce the coupling constraints from the outside. The main idea of the method draws from rectified flow, a recent approach that simultaneously decreases the whole family of transport costs induced by convex functions c (and is hence multi-objective in nature), but is not tailored to minimize a specific transport cost. Our method is a single-object variant of rectified flow that guarantees to solve the OT problem for a fixed, user-specified convex cost function c.

We propose a new method for count-based exploration in high-dimensional state spaces. Unlike previous work which relies on density models, we show that counts can be derived by averaging samples from the Rademacher distribution (or coin flips). This insight is used to set up a simple supervised learning objective which, when optimized, yields a state's visitation count. We show that our method is significantly more effective at deducing ground-truth visitation counts than previous work; when used as an exploration bonus for a model-free reinforcement learning algorithm, it outperforms existing approaches on most of 9 challenging exploration tasks, including the Atari game Montezuma's Revenge.

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning schemes, with little development of the general framework. In this paper, we identify a fundamental issue of the standard MBRL framework -- what we call the objective mismatch issue. Objective mismatch arises when one objective is optimized in the hope that a second, often uncorrelated, metric will also be optimized. In the context of MBRL, we characterize the objective mismatch between training the forward dynamics model w.r.t.~the likelihood of the one-step ahead prediction, and the overall goal of improving performance on a downstream control task. For example, this issue can emerge with the realization that dynamics models effective for a specific task do not necessarily need to be globally accurate, and vice versa globally accurate models might not be sufficiently accurate locally to obtain good control performance on a specific task. In our experiments, we study this objective mismatch issue and demonstrate that the likelihood of one-step ahead predictions is not always correlated with control performance. This observation highlights a critical limitation in the MBRL framework which will require further research to be fully understood and addressed. We propose an initial method to mitigate the mismatch issue by re-weighting dynamics model training. Building on it, we conclude with a discussion about other potential directions of research for addressing this issue.

In goal-reaching reinforcement learning (RL), the optimal value function has a particular geometry, called quasimetric structure. This paper introduces Quasimetric Reinforcement Learning (QRL), a new RL method that utilizes quasimetric models to learn optimal value functions. Distinct from prior approaches, the QRL objective is specifically designed for quasimetrics, and provides strong theoretical recovery guarantees. Empirically, we conduct thorough analyses on a discretized MountainCar environment, identifying properties of QRL and its advantages over alternatives. On offline and online goal-reaching benchmarks, QRL also demonstrates improved sample efficiency and performance, across both state-based and image-based observations.

The space environment around the Earth is becoming increasingly populated by both active spacecraft and space debris. To avoid potential collision events, significant improvements in Space Situational Awareness (SSA) activities and Collision Avoidance (CA) technologies are allowing the tracking and maneuvering of spacecraft with increasing accuracy and reliability. However, these procedures still largely involve a high level of human intervention to make the necessary decisions. For an increasingly complex space environment, this decision-making strategy is not likely to be sustainable. Therefore, it is important to successfully introduce higher levels of automation for key Space Traffic Management (STM) processes to ensure the level of reliability needed for navigating a large number of spacecraft. These processes range from collision risk detection to the identification of the appropriate action to take and the execution of avoidance maneuvers. This work proposes an implementation of autonomous CA decision-making capabilities on spacecraft based on Reinforcement Learning (RL) techniques. A novel methodology based on a Partially Observable Markov Decision Process (POMDP) framework is developed to train the Artificial Intelligence (AI) system on board the spacecraft, considering epistemic and aleatory uncertainties. The proposed framework considers imperfect monitoring information about the status of the debris in orbit and allows the AI system to effectively learn stochastic policies to perform accurate Collision Avoidance Maneuvers (CAMs). The objective is to successfully delegate the decision-making process for autonomously implementing a CAM to the spacecraft without human intervention. This approach would allow for a faster response in the decision-making process and for highly decentralized operations.

With the advent of large datasets, offline reinforcement learning (RL) is a promising framework for learning good decision-making policies without the need to interact with the real environment. However, offline RL requires the dataset to be reward-annotated, which presents practical challenges when reward engineering is difficult or when obtaining reward annotations is labor-intensive. In this paper, we introduce Optimal Transport Reward labeling (OTR), an algorithm that assigns rewards to offline trajectories, with a few high-quality demonstrations. OTR's key idea is to use optimal transport to compute an optimal alignment between an unlabeled trajectory in the dataset and an expert demonstration to obtain a similarity measure that can be interpreted as a reward, which can then be used by an offline RL algorithm to learn the policy. OTR is easy to implement and computationally efficient. On D4RL benchmarks, we show that OTR with a single demonstration can consistently match the performance of offline RL with ground-truth rewards.