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Mar 13

Embed-Search-Align: DNA Sequence Alignment using Transformer Models

DNA sequence alignment involves assigning short DNA reads to the most probable locations on an extensive reference genome. This process is crucial for various genomic analyses, including variant calling, transcriptomics, and epigenomics. Conventional methods, refined over decades, tackle this challenge in 2 steps: genome indexing followed by efficient search to locate likely positions for given reads. Building on the success of Large Language Models in encoding text into embeddings, where the distance metric captures semantic similarity, recent efforts have explored whether the same Transformer architecture can produce embeddings for DNA sequences. Such models have shown early promise in classifying short DNA sequences, such as detecting coding/non-coding regions, and enhancer, promoter sequences. However, performance at sequence classification tasks does not translate to sequence alignment, where it is necessary to search across the genome to align each read, a significantly longer-range task. We bridge this gap by framing the Sequence Alignment task for Transformer models as an "Embed-Search-Align" task. In this framework, a novel Reference-Free DNA Embedding model generates embeddings of reads and reference fragments, which are projected into a shared vector space where the read-fragment distance is used as a surrogate for alignment. Technical contributions include: (1) Contrastive loss for self-supervised training of DNA sequence representations, facilitating rich reference-free, sequence-level embeddings, and (2) a DNA vector store to enable search across fragments on a global scale. DNA-ESA is 99% accurate when aligning 250-length reads onto a human genome (3gb), rivaling conventional methods such as Bowtie and BWA-Mem. DNA-ESA exceeds the performance of 6 Transformer model baselines such as Nucleotide Transformer, Hyena-DNA, and shows task transfer across chromosomes and species.

Faster Algorithms for Text-to-Pattern Hamming Distances

We study the classic Text-to-Pattern Hamming Distances problem: given a pattern P of length m and a text T of length n, both over a polynomial-size alphabet, compute the Hamming distance between P and T[i, ., . , i+m-1] for every shift i, under the standard Word-RAM model with Theta(log n)-bit words. - We provide an O(nm) time Las Vegas randomized algorithm for this problem, beating the decades-old O(n m log m) running time [Abrahamson, SICOMP 1987]. We also obtain a deterministic algorithm, with a slightly higher O(nm(log mloglog m)^{1/4}) running time. Our randomized algorithm extends to the k-bounded setting, with running time Obig(n+nk{m}big), removing all the extra logarithmic factors from earlier algorithms [Gawrychowski and Uzna\'{n}ski, ICALP 2018; Chan, Golan, Kociumaka, Kopelowitz and Porat, STOC 2020]. - For the (1+epsilon)-approximate version of Text-to-Pattern Hamming Distances, we give an O(epsilon^{-0.93}n) time Monte Carlo randomized algorithm, beating the previous O(epsilon^{-1}n) running time [Kopelowitz and Porat, FOCS 2015; Kopelowitz and Porat, SOSA 2018]. Our approximation algorithm exploits a connection with 3SUM, and uses a combination of Fredman's trick, equality matrix product, and random sampling; in particular, we obtain new results on approximate counting versions of 3SUM and Exact Triangle, which may be of independent interest. Our exact algorithms use a novel combination of hashing, bit-packed FFT, and recursion; in particular, we obtain a faster algorithm for computing the sumset of two integer sets, in the regime when the universe size is close to quadratic in the number of elements. We also prove a fine-grained equivalence between the exact Text-to-Pattern Hamming Distances problem and a range-restricted, counting version of 3SUM.

An Interdisciplinary Comparison of Sequence Modeling Methods for Next-Element Prediction

Data of sequential nature arise in many application domains in forms of, e.g. textual data, DNA sequences, and software execution traces. Different research disciplines have developed methods to learn sequence models from such datasets: (i) in the machine learning field methods such as (hidden) Markov models and recurrent neural networks have been developed and successfully applied to a wide-range of tasks, (ii) in process mining process discovery techniques aim to generate human-interpretable descriptive models, and (iii) in the grammar inference field the focus is on finding descriptive models in the form of formal grammars. Despite their different focuses, these fields share a common goal - learning a model that accurately describes the behavior in the underlying data. Those sequence models are generative, i.e, they can predict what elements are likely to occur after a given unfinished sequence. So far, these fields have developed mainly in isolation from each other and no comparison exists. This paper presents an interdisciplinary experimental evaluation that compares sequence modeling techniques on the task of next-element prediction on four real-life sequence datasets. The results indicate that machine learning techniques that generally have no aim at interpretability in terms of accuracy outperform techniques from the process mining and grammar inference fields that aim to yield interpretable models.

Order Matters: Sequence to sequence for sets

Sequences have become first class citizens in supervised learning thanks to the resurgence of recurrent neural networks. Many complex tasks that require mapping from or to a sequence of observations can now be formulated with the sequence-to-sequence (seq2seq) framework which employs the chain rule to efficiently represent the joint probability of sequences. In many cases, however, variable sized inputs and/or outputs might not be naturally expressed as sequences. For instance, it is not clear how to input a set of numbers into a model where the task is to sort them; similarly, we do not know how to organize outputs when they correspond to random variables and the task is to model their unknown joint probability. In this paper, we first show using various examples that the order in which we organize input and/or output data matters significantly when learning an underlying model. We then discuss an extension of the seq2seq framework that goes beyond sequences and handles input sets in a principled way. In addition, we propose a loss which, by searching over possible orders during training, deals with the lack of structure of output sets. We show empirical evidence of our claims regarding ordering, and on the modifications to the seq2seq framework on benchmark language modeling and parsing tasks, as well as two artificial tasks -- sorting numbers and estimating the joint probability of unknown graphical models.

Diverse Beam Search: Decoding Diverse Solutions from Neural Sequence Models

Neural sequence models are widely used to model time-series data. Equally ubiquitous is the usage of beam search (BS) as an approximate inference algorithm to decode output sequences from these models. BS explores the search space in a greedy left-right fashion retaining only the top-B candidates - resulting in sequences that differ only slightly from each other. Producing lists of nearly identical sequences is not only computationally wasteful but also typically fails to capture the inherent ambiguity of complex AI tasks. To overcome this problem, we propose Diverse Beam Search (DBS), an alternative to BS that decodes a list of diverse outputs by optimizing for a diversity-augmented objective. We observe that our method finds better top-1 solutions by controlling for the exploration and exploitation of the search space - implying that DBS is a better search algorithm. Moreover, these gains are achieved with minimal computational or memory over- head as compared to beam search. To demonstrate the broad applicability of our method, we present results on image captioning, machine translation and visual question generation using both standard quantitative metrics and qualitative human studies. Further, we study the role of diversity for image-grounded language generation tasks as the complexity of the image changes. We observe that our method consistently outperforms BS and previously proposed techniques for diverse decoding from neural sequence models.

Efficient Nearest Neighbor Search for Cross-Encoder Models using Matrix Factorization

Efficient k-nearest neighbor search is a fundamental task, foundational for many problems in NLP. When the similarity is measured by dot-product between dual-encoder vectors or ell_2-distance, there already exist many scalable and efficient search methods. But not so when similarity is measured by more accurate and expensive black-box neural similarity models, such as cross-encoders, which jointly encode the query and candidate neighbor. The cross-encoders' high computational cost typically limits their use to reranking candidates retrieved by a cheaper model, such as dual encoder or TF-IDF. However, the accuracy of such a two-stage approach is upper-bounded by the recall of the initial candidate set, and potentially requires additional training to align the auxiliary retrieval model with the cross-encoder model. In this paper, we present an approach that avoids the use of a dual-encoder for retrieval, relying solely on the cross-encoder. Retrieval is made efficient with CUR decomposition, a matrix decomposition approach that approximates all pairwise cross-encoder distances from a small subset of rows and columns of the distance matrix. Indexing items using our approach is computationally cheaper than training an auxiliary dual-encoder model through distillation. Empirically, for k > 10, our approach provides test-time recall-vs-computational cost trade-offs superior to the current widely-used methods that re-rank items retrieved using a dual-encoder or TF-IDF.

Efficient and robust approximate nearest neighbor search using Hierarchical Navigable Small World graphs

We present a new approach for the approximate K-nearest neighbor search based on navigable small world graphs with controllable hierarchy (Hierarchical NSW, HNSW). The proposed solution is fully graph-based, without any need for additional search structures, which are typically used at the coarse search stage of the most proximity graph techniques. Hierarchical NSW incrementally builds a multi-layer structure consisting from hierarchical set of proximity graphs (layers) for nested subsets of the stored elements. The maximum layer in which an element is present is selected randomly with an exponentially decaying probability distribution. This allows producing graphs similar to the previously studied Navigable Small World (NSW) structures while additionally having the links separated by their characteristic distance scales. Starting search from the upper layer together with utilizing the scale separation boosts the performance compared to NSW and allows a logarithmic complexity scaling. Additional employment of a heuristic for selecting proximity graph neighbors significantly increases performance at high recall and in case of highly clustered data. Performance evaluation has demonstrated that the proposed general metric space search index is able to strongly outperform previous opensource state-of-the-art vector-only approaches. Similarity of the algorithm to the skip list structure allows straightforward balanced distributed implementation.

Efficiently Modeling Long Sequences with Structured State Spaces

A central goal of sequence modeling is designing a single principled model that can address sequence data across a range of modalities and tasks, particularly on long-range dependencies. Although conventional models including RNNs, CNNs, and Transformers have specialized variants for capturing long dependencies, they still struggle to scale to very long sequences of 10000 or more steps. A promising recent approach proposed modeling sequences by simulating the fundamental state space model (SSM) \( x'(t) = Ax(t) + Bu(t), y(t) = Cx(t) + Du(t) \), and showed that for appropriate choices of the state matrix \( A \), this system could handle long-range dependencies mathematically and empirically. However, this method has prohibitive computation and memory requirements, rendering it infeasible as a general sequence modeling solution. We propose the Structured State Space sequence model (S4) based on a new parameterization for the SSM, and show that it can be computed much more efficiently than prior approaches while preserving their theoretical strengths. Our technique involves conditioning \( A \) with a low-rank correction, allowing it to be diagonalized stably and reducing the SSM to the well-studied computation of a Cauchy kernel. S4 achieves strong empirical results across a diverse range of established benchmarks, including (i) 91\% accuracy on sequential CIFAR-10 with no data augmentation or auxiliary losses, on par with a larger 2-D ResNet, (ii) substantially closing the gap to Transformers on image and language modeling tasks, while performing generation 60times faster (iii) SoTA on every task from the Long Range Arena benchmark, including solving the challenging Path-X task of length 16k that all prior work fails on, while being as efficient as all competitors.

DNA Sequence Classification with Compressors

Recent studies in DNA sequence classification have leveraged sophisticated machine learning techniques, achieving notable accuracy in categorizing complex genomic data. Among these, methods such as k-mer counting have proven effective in distinguishing sequences from varied species like chimpanzees, dogs, and humans, becoming a staple in contemporary genomic research. However, these approaches often demand extensive computational resources, posing a challenge in terms of scalability and efficiency. Addressing this issue, our study introduces a novel adaptation of Jiang et al.'s compressor-based, parameter-free classification method, specifically tailored for DNA sequence analysis. This innovative approach utilizes a variety of compression algorithms, such as Gzip, Brotli, and LZMA, to efficiently process and classify genomic sequences. Not only does this method align with the current state-of-the-art in terms of accuracy, but it also offers a more resource-efficient alternative to traditional machine learning methods. Our comprehensive evaluation demonstrates the proposed method's effectiveness in accurately classifying DNA sequences from multiple species. We present a detailed analysis of the performance of each algorithm used, highlighting the strengths and limitations of our approach in various genomic contexts. Furthermore, we discuss the broader implications of our findings for bioinformatics, particularly in genomic data processing and analysis. The results of our study pave the way for more efficient and scalable DNA sequence classification methods, offering significant potential for advancements in genomic research and applications.

Machine learning applications to DNA subsequence and restriction site analysis

Based on the BioBricks standard, restriction synthesis is a novel catabolic iterative DNA synthesis method that utilizes endonucleases to synthesize a query sequence from a reference sequence. In this work, the reference sequence is built from shorter subsequences by classifying them as applicable or inapplicable for the synthesis method using three different machine learning methods: Support Vector Machines (SVMs), random forest, and Convolution Neural Networks (CNNs). Before applying these methods to the data, a series of feature selection, curation, and reduction steps are applied to create an accurate and representative feature space. Following these preprocessing steps, three different pipelines are proposed to classify subsequences based on their nucleotide sequence and other relevant features corresponding to the restriction sites of over 200 endonucleases. The sensitivity using SVMs, random forest, and CNNs are 94.9%, 92.7%, 91.4%, respectively. Moreover, each method scores lower in specificity with SVMs, random forest, and CNNs resulting in 77.4%, 85.7%, and 82.4%, respectively. In addition to analyzing these results, the misclassifications in SVMs and CNNs are investigated. Across these two models, different features with a derived nucleotide specificity visually contribute more to classification compared to other features. This observation is an important factor when considering new nucleotide sensitivity features for future studies.

Sequence Parallelism: Long Sequence Training from System Perspective

Transformer achieves promising results on various tasks. However, self-attention suffers from quadratic memory requirements with respect to the sequence length. Existing work focuses on reducing time and space complexity from an algorithm perspective. In this work, we propose sequence parallelism, a memory-efficient parallelism method to help us break input sequence length limitation and train with longer sequences on GPUs efficiently. Our approach is compatible with most existing parallelisms (e.g. data parallelism, pipeline parallelism and tensor parallelism), which means our sequence parallelism makes 4D parallelism possible. More importantly, we no longer require a single device to hold the whole sequence. That is, with sparse attention, our sequence parallelism enables us to train transformer with infinite long sequence. Specifically, we split the input sequence into multiple chunks and feed each chunk into its corresponding device (i.e. GPU). To compute the attention output, we integrated ring-style communication with self-attention calculation and proposed Ring Self-Attention (RSA). Experiments show that sequence parallelism performs well when scaling with batch size and sequence length. Compared with tensor parallelism, our approach achieved 13.7times and 3.0times maximum batch size and sequence length respectively when scaling up to 64 NVIDIA P100 GPUs. With sparse attention, sequence can handle sequence with over 114K tokens, which is over 27times longer than existing sparse attention works holding the whole sequence on a single device.

Best of Both Worlds: Advantages of Hybrid Graph Sequence Models

Modern sequence models (e.g., Transformers, linear RNNs, etc.) emerged as dominant backbones of recent deep learning frameworks, mainly due to their efficiency, representational power, and/or ability to capture long-range dependencies. Adopting these sequence models for graph-structured data has recently gained popularity as the alternative to Message Passing Neural Networks (MPNNs). There is, however, a lack of a common foundation about what constitutes a good graph sequence model, and a mathematical description of the benefits and deficiencies in adopting different sequence models for learning on graphs. To this end, we first present Graph Sequence Model (GSM), a unifying framework for adopting sequence models for graphs, consisting of three main steps: (1) Tokenization, which translates the graph into a set of sequences; (2) Local Encoding, which encodes local neighborhoods around each node; and (3) Global Encoding, which employs a scalable sequence model to capture long-range dependencies within the sequences. This framework allows us to understand, evaluate, and compare the power of different sequence model backbones in graph tasks. Our theoretical evaluations of the representation power of Transformers and modern recurrent models through the lens of global and local graph tasks show that there are both negative and positive sides for both types of models. Building on this observation, we present GSM++, a fast hybrid model that uses the Hierarchical Affinity Clustering (HAC) algorithm to tokenize the graph into hierarchical sequences, and then employs a hybrid architecture of Transformer to encode these sequences. Our theoretical and experimental results support the design of GSM++, showing that GSM++ outperforms baselines in most benchmark evaluations.

LISTER: Neighbor Decoding for Length-Insensitive Scene Text Recognition

The diversity in length constitutes a significant characteristic of text. Due to the long-tail distribution of text lengths, most existing methods for scene text recognition (STR) only work well on short or seen-length text, lacking the capability of recognizing longer text or performing length extrapolation. This is a crucial issue, since the lengths of the text to be recognized are usually not given in advance in real-world applications, but it has not been adequately investigated in previous works. Therefore, we propose in this paper a method called Length-Insensitive Scene TExt Recognizer (LISTER), which remedies the limitation regarding the robustness to various text lengths. Specifically, a Neighbor Decoder is proposed to obtain accurate character attention maps with the assistance of a novel neighbor matrix regardless of the text lengths. Besides, a Feature Enhancement Module is devised to model the long-range dependency with low computation cost, which is able to perform iterations with the neighbor decoder to enhance the feature map progressively. To the best of our knowledge, we are the first to achieve effective length-insensitive scene text recognition. Extensive experiments demonstrate that the proposed LISTER algorithm exhibits obvious superiority on long text recognition and the ability for length extrapolation, while comparing favourably with the previous state-of-the-art methods on standard benchmarks for STR (mainly short text).

Image-based table recognition: data, model, and evaluation

Important information that relates to a specific topic in a document is often organized in tabular format to assist readers with information retrieval and comparison, which may be difficult to provide in natural language. However, tabular data in unstructured digital documents, e.g., Portable Document Format (PDF) and images, are difficult to parse into structured machine-readable format, due to complexity and diversity in their structure and style. To facilitate image-based table recognition with deep learning, we develop the largest publicly available table recognition dataset PubTabNet (https://github.com/ibm-aur-nlp/PubTabNet), containing 568k table images with corresponding structured HTML representation. PubTabNet is automatically generated by matching the XML and PDF representations of the scientific articles in PubMed Central Open Access Subset (PMCOA). We also propose a novel attention-based encoder-dual-decoder (EDD) architecture that converts images of tables into HTML code. The model has a structure decoder which reconstructs the table structure and helps the cell decoder to recognize cell content. In addition, we propose a new Tree-Edit-Distance-based Similarity (TEDS) metric for table recognition, which more appropriately captures multi-hop cell misalignment and OCR errors than the pre-established metric. The experiments demonstrate that the EDD model can accurately recognize complex tables solely relying on the image representation, outperforming the state-of-the-art by 9.7% absolute TEDS score.

LASP-2: Rethinking Sequence Parallelism for Linear Attention and Its Hybrid

Linear sequence modeling approaches, such as linear attention, provide advantages like linear-time training and constant-memory inference over sequence lengths. However, existing sequence parallelism (SP) methods are either not optimized for the right-product-first feature of linear attention or use a ring-style communication strategy, which results in lower computation parallelism, limits their scalability for longer sequences in distributed systems. In this paper, we introduce LASP-2, a new SP method to enhance both communication and computation parallelism when training linear attention transformer models with very-long input sequences. Compared to previous work LASP, LASP-2 rethinks the minimal communication requirement for SP on linear attention layers, reorganizes the whole communication-computation workflow of LASP. In this way, only one single AllGather collective communication is needed on intermediate memory states, whose sizes are independent of the sequence length, leading to significant improvements of both communication and computation parallelism, as well as their overlap. Additionally, we extend LASP-2 to LASP-2H by applying similar communication redesign to standard attention modules, offering an efficient SP solution for hybrid models that blend linear and standard attention layers. Our evaluation on a Linear-Llama3 model, a variant of Llama3 with linear attention replacing standard attention, demonstrates the effectiveness of LASP-2 and LASP-2H. Specifically, LASP-2 achieves training speed improvements of 15.2% over LASP and 36.6% over Ring Attention, with a sequence length of 2048K across 64 GPUs. The Code is released as a part of: https://github.com/OpenSparseLLMs/Linear-MoE.

Shortcut Partitions in Minor-Free Graphs: Steiner Point Removal, Distance Oracles, Tree Covers, and More

The notion of shortcut partition, introduced recently by Chang, Conroy, Le, Milenkovi\'c, Solomon, and Than [CCLMST23], is a new type of graph partition into low-diameter clusters. Roughly speaking, the shortcut partition guarantees that for every two vertices u and v in the graph, there exists a path between u and v that intersects only a few clusters. They proved that any planar graph admits a shortcut partition and gave several applications, including a construction of tree cover for arbitrary planar graphs with stretch 1+varepsilon and O(1) many trees for any fixed varepsilon in (0,1). However, the construction heavily exploits planarity in multiple steps, and is thus inherently limited to planar graphs. In this work, we breach the "planarity barrier" to construct a shortcut partition for K_r-minor-free graphs for any r. To this end, we take a completely different approach -- our key contribution is a novel deterministic variant of the cop decomposition in minor-free graphs [And86, AGG14]. Our shortcut partition for K_r-minor-free graphs yields several direct applications. Most notably, we construct the first optimal distance oracle for K_r-minor-free graphs, with 1+varepsilon stretch, linear space, and constant query time for any fixed varepsilon in (0,1). The previous best distance oracle [AG06] uses O(nlog n) space and O(log n) query time, and its construction relies on Robertson-Seymour structural theorem and other sophisticated tools. We also obtain the first tree cover of O(1) size for minor-free graphs with stretch 1+varepsilon, while the previous best (1+varepsilon)-tree cover has size O(log^2 n) [BFN19].

Find Central Dogma Again

In recent years, large language models (LLMs) have achieved state-of-the-art results in various biological sequence analysis tasks, such as sequence classification, structure prediction, and function prediction. Similar to advancements in AI for other scientific fields, deeper research into biological LLMs has begun to focus on using these models to rediscover important existing biological laws or uncover entirely new patterns in biological sequences.This study leverages GPT-like LLMs to utilize language transfer capabilities to rediscover the genetic code rules of the central dogma. In our experimental design, we transformed the central dogma into a binary classification problem of aligning DNA sequences with protein sequences, where positive examples are matching DNA and protein sequences, and negative examples are non-matching pairs.We first trained a GPT-2 model from scratch using a dataset comprising protein sequences, DNA sequences, and sequences from languages such as English and Chinese. Subsequently, we fine-tuned the model using the English similarity judgment dataset from PAWS-X. When tested on a dataset for DNA and protein sequence alignment judgment, the fine-tuned model achieved a classification accuracy of 76%. The study also analyzed factors contributing to this zero-shot capability, including model training stability and types of training data.This research demonstrates that LLMs can, through the transfer of natural language capabilities and solely relying on the analysis of sequences themselves, rediscover the central dogma without prior knowledge of it. This study opens a new door for AI-driven biological research.

Analysis of Linear Mode Connectivity via Permutation-Based Weight Matching

Recently, Ainsworth et al. showed that using weight matching (WM) to minimize the L_2 distance in a permutation search of model parameters effectively identifies permutations that satisfy linear mode connectivity (LMC), in which the loss along a linear path between two independently trained models with different seeds remains nearly constant. This paper provides a theoretical analysis of LMC using WM, which is crucial for understanding stochastic gradient descent's effectiveness and its application in areas like model merging. We first experimentally and theoretically show that permutations found by WM do not significantly reduce the L_2 distance between two models and the occurrence of LMC is not merely due to distance reduction by WM in itself. We then provide theoretical insights showing that permutations can change the directions of the singular vectors, but not the singular values, of the weight matrices in each layer. This finding shows that permutations found by WM mainly align the directions of singular vectors associated with large singular values across models. This alignment brings the singular vectors with large singular values, which determine the model functionality, closer between pre-merged and post-merged models, so that the post-merged model retains functionality similar to the pre-merged models, making it easy to satisfy LMC. Finally, we analyze the difference between WM and straight-through estimator (STE), a dataset-dependent permutation search method, and show that WM outperforms STE, especially when merging three or more models.

Pairing interacting protein sequences using masked language modeling

Predicting which proteins interact together from amino-acid sequences is an important task. We develop a method to pair interacting protein sequences which leverages the power of protein language models trained on multiple sequence alignments, such as MSA Transformer and the EvoFormer module of AlphaFold. We formulate the problem of pairing interacting partners among the paralogs of two protein families in a differentiable way. We introduce a method called DiffPALM that solves it by exploiting the ability of MSA Transformer to fill in masked amino acids in multiple sequence alignments using the surrounding context. MSA Transformer encodes coevolution between functionally or structurally coupled amino acids. We show that it captures inter-chain coevolution, while it was trained on single-chain data, which means that it can be used out-of-distribution. Relying on MSA Transformer without fine-tuning, DiffPALM outperforms existing coevolution-based pairing methods on difficult benchmarks of shallow multiple sequence alignments extracted from ubiquitous prokaryotic protein datasets. It also outperforms an alternative method based on a state-of-the-art protein language model trained on single sequences. Paired alignments of interacting protein sequences are a crucial ingredient of supervised deep learning methods to predict the three-dimensional structure of protein complexes. DiffPALM substantially improves the structure prediction of some eukaryotic protein complexes by AlphaFold-Multimer, without significantly deteriorating any of those we tested. It also achieves competitive performance with using orthology-based pairing.

Rethinking Symbolic Regression Datasets and Benchmarks for Scientific Discovery

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

DeepSpeed Ulysses: System Optimizations for Enabling Training of Extreme Long Sequence Transformer Models

Computation in a typical Transformer-based large language model (LLM) can be characterized by batch size, hidden dimension, number of layers, and sequence length. Until now, system works for accelerating LLM training have focused on the first three dimensions: data parallelism for batch size, tensor parallelism for hidden size and pipeline parallelism for model depth or layers. These widely studied forms of parallelism are not targeted or optimized for long sequence Transformer models. Given practical application needs for long sequence LLM, renewed attentions are being drawn to sequence parallelism. However, existing works in sequence parallelism are constrained by memory-communication inefficiency, limiting their scalability to long sequence large models. In this work, we introduce DeepSpeed-Ulysses, a novel, portable and effective methodology for enabling highly efficient and scalable LLM training with extremely long sequence length. DeepSpeed-Ulysses at its core partitions input data along the sequence dimension and employs an efficient all-to-all collective communication for attention computation. Theoretical communication analysis shows that whereas other methods incur communication overhead as sequence length increases, DeepSpeed-Ulysses maintains constant communication volume when sequence length and compute devices are increased proportionally. Furthermore, experimental evaluations show that DeepSpeed-Ulysses trains 2.5X faster with 4X longer sequence length than the existing method SOTA baseline.

GENERator: A Long-Context Generative Genomic Foundation Model

Advancements in DNA sequencing technologies have significantly improved our ability to decode genomic sequences. However, the prediction and interpretation of these sequences remain challenging due to the intricate nature of genetic material. Large language models (LLMs) have introduced new opportunities for biological sequence analysis. Recent developments in genomic language models have underscored the potential of LLMs in deciphering DNA sequences. Nonetheless, existing models often face limitations in robustness and application scope, primarily due to constraints in model structure and training data scale. To address these limitations, we present GENERator, a generative genomic foundation model featuring a context length of 98k base pairs (bp) and 1.2B parameters. Trained on an expansive dataset comprising 386B bp of eukaryotic DNA, the GENERator demonstrates state-of-the-art performance across both established and newly proposed benchmarks. The model adheres to the central dogma of molecular biology, accurately generating protein-coding sequences that translate into proteins structurally analogous to known families. It also shows significant promise in sequence optimization, particularly through the prompt-responsive generation of promoter sequences with specific activity profiles. These capabilities position the GENERator as a pivotal tool for genomic research and biotechnological advancement, enhancing our ability to interpret and predict complex biological systems and enabling precise genomic interventions.

RDesign: Hierarchical Data-efficient Representation Learning for Tertiary Structure-based RNA Design

While artificial intelligence has made remarkable strides in revealing the relationship between biological macromolecules' primary sequence and tertiary structure, designing RNA sequences based on specified tertiary structures remains challenging. Though existing approaches in protein design have thoroughly explored structure-to-sequence dependencies in proteins, RNA design still confronts difficulties due to structural complexity and data scarcity. Moreover, direct transplantation of protein design methodologies into RNA design fails to achieve satisfactory outcomes although sharing similar structural components. In this study, we aim to systematically construct a data-driven RNA design pipeline. We crafted a large, well-curated benchmark dataset and designed a comprehensive structural modeling approach to represent the complex RNA tertiary structure. More importantly, we proposed a hierarchical data-efficient representation learning framework that learns structural representations through contrastive learning at both cluster-level and sample-level to fully leverage the limited data. By constraining data representations within a limited hyperspherical space, the intrinsic relationships between data points could be explicitly imposed. Moreover, we incorporated extracted secondary structures with base pairs as prior knowledge to facilitate the RNA design process. Extensive experiments demonstrate the effectiveness of our proposed method, providing a reliable baseline for future RNA design tasks. The source code and benchmark dataset are available at https://github.com/A4Bio/RDesign.

Do logarithmic proximity measures outperform plain ones in graph clustering?

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.

GNN-Coder: Boosting Semantic Code Retrieval with Combined GNNs and Transformer

Code retrieval is a crucial component in modern software development, particularly in large-scale projects. However, existing approaches relying on sequence-based models often fail to fully exploit the structural dependencies inherent in code, leading to suboptimal retrieval performance, particularly with structurally complex code fragments. In this paper, we introduce GNN-Coder, a novel framework based on Graph Neural Network (GNN) to utilize Abstract Syntax Tree (AST). We make the first attempt to study how GNN-integrated Transformer can promote the development of semantic retrieval tasks by capturing the structural and semantic features of code. We further propose an innovative graph pooling method tailored for AST, utilizing the number of child nodes as a key feature to highlight the intrinsic topological relationships within the AST. This design effectively integrates both sequential and hierarchical representations, enhancing the model's ability to capture code structure and semantics. Additionally, we introduce the Mean Angular Margin (MAM), a novel metric for quantifying the uniformity of code embedding distributions, providing a standardized measure of feature separability. The proposed method achieves a lower MAM, indicating a more discriminative feature representation. This underscores GNN-Coder's superior ability to distinguish between code snippets, thereby enhancing retrieval accuracy. Experimental results show that GNN-Coder significantly boosts retrieval performance, with a 1\%-10\% improvement in MRR on the CSN dataset, and a notable 20\% gain in zero-shot performance on the CosQA dataset.

Training LLMs over Neurally Compressed Text

In this paper, we explore the idea of training large language models (LLMs) over highly compressed text. While standard subword tokenizers compress text by a small factor, neural text compressors can achieve much higher rates of compression. If it were possible to train LLMs directly over neurally compressed text, this would confer advantages in training and serving efficiency, as well as easier handling of long text spans. The main obstacle to this goal is that strong compression tends to produce opaque outputs that are not well-suited for learning. In particular, we find that text na\"ively compressed via Arithmetic Coding is not readily learnable by LLMs. To overcome this, we propose Equal-Info Windows, a novel compression technique whereby text is segmented into blocks that each compress to the same bit length. Using this method, we demonstrate effective learning over neurally compressed text that improves with scale, and outperforms byte-level baselines by a wide margin on perplexity and inference speed benchmarks. While our method delivers worse perplexity than subword tokenizers for models trained with the same parameter count, it has the benefit of shorter sequence lengths. Shorter sequence lengths require fewer autoregressive generation steps, and reduce latency. Finally, we provide extensive analysis of the properties that contribute to learnability, and offer concrete suggestions for how to further improve the performance of high-compression tokenizers.

Music Transformer

Music relies heavily on repetition to build structure and meaning. Self-reference occurs on multiple timescales, from motifs to phrases to reusing of entire sections of music, such as in pieces with ABA structure. The Transformer (Vaswani et al., 2017), a sequence model based on self-attention, has achieved compelling results in many generation tasks that require maintaining long-range coherence. This suggests that self-attention might also be well-suited to modeling music. In musical composition and performance, however, relative timing is critically important. Existing approaches for representing relative positional information in the Transformer modulate attention based on pairwise distance (Shaw et al., 2018). This is impractical for long sequences such as musical compositions since their memory complexity for intermediate relative information is quadratic in the sequence length. We propose an algorithm that reduces their intermediate memory requirement to linear in the sequence length. This enables us to demonstrate that a Transformer with our modified relative attention mechanism can generate minute-long compositions (thousands of steps, four times the length modeled in Oore et al., 2018) with compelling structure, generate continuations that coherently elaborate on a given motif, and in a seq2seq setup generate accompaniments conditioned on melodies. We evaluate the Transformer with our relative attention mechanism on two datasets, JSB Chorales and Piano-e-Competition, and obtain state-of-the-art results on the latter.

RankGen: Improving Text Generation with Large Ranking Models

Given an input sequence (or prefix), modern language models often assign high probabilities to output sequences that are repetitive, incoherent, or irrelevant to the prefix; as such, model-generated text also contains such artifacts. To address these issues we present RankGen, a 1.2B parameter encoder model for English that scores model generations given a prefix. RankGen can be flexibly incorporated as a scoring function in beam search and used to decode from any pretrained language model. We train RankGen using large-scale contrastive learning to map a prefix close to the ground-truth sequence that follows it and far away from two types of negatives: (1) random sequences from the same document as the prefix, and (2) sequences generated from a large language model conditioned on the prefix. Experiments across four different language models (345M-11B parameters) and two domains show that RankGen significantly outperforms decoding algorithms like nucleus, top-k, and typical sampling, as well as contrastive decoding and search, on both automatic metrics (85.0 vs 77.3 MAUVE over nucleus) as well as human evaluations with English writers (74.5% human preference over nucleus sampling). Analysis reveals that RankGen outputs are more relevant to the prefix and improve continuity and coherence compared to baselines. We release our model checkpoints, code, and human preference data with explanations to facilitate future research.

Representation, Exploration and Recommendation of Music Playlists

Playlists have become a significant part of our listening experience because of the digital cloud-based services such as Spotify, Pandora, Apple Music. Owing to the meteoric rise in the usage of playlists, recommending playlists is crucial to music services today. Although there has been a lot of work done in playlist prediction, the area of playlist representation hasn't received that level of attention. Over the last few years, sequence-to-sequence models, especially in the field of natural language processing, have shown the effectiveness of learned embeddings in capturing the semantic characteristics of sequences. We can apply similar concepts to music to learn fixed length representations for playlists and use those representations for downstream tasks such as playlist discovery, browsing, and recommendation. In this work, we formulate the problem of learning a fixed-length playlist representation in an unsupervised manner, using Sequence-to-sequence (Seq2seq) models, interpreting playlists as sentences and songs as words. We compare our model with two other encoding architectures for baseline comparison. We evaluate our work using the suite of tasks commonly used for assessing sentence embeddings, along with a few additional tasks pertaining to music, and a recommendation task to study the traits captured by the playlist embeddings and their effectiveness for the purpose of music recommendation.

SPANN: Highly-efficient Billion-scale Approximate Nearest Neighbor Search

The in-memory algorithms for approximate nearest neighbor search (ANNS) have achieved great success for fast high-recall search, but are extremely expensive when handling very large scale database. Thus, there is an increasing request for the hybrid ANNS solutions with small memory and inexpensive solid-state drive (SSD). In this paper, we present a simple but efficient memory-disk hybrid indexing and search system, named SPANN, that follows the inverted index methodology. It stores the centroid points of the posting lists in the memory and the large posting lists in the disk. We guarantee both disk-access efficiency (low latency) and high recall by effectively reducing the disk-access number and retrieving high-quality posting lists. In the index-building stage, we adopt a hierarchical balanced clustering algorithm to balance the length of posting lists and augment the posting list by adding the points in the closure of the corresponding clusters. In the search stage, we use a query-aware scheme to dynamically prune the access of unnecessary posting lists. Experiment results demonstrate that SPANN is 2times faster than the state-of-the-art ANNS solution DiskANN to reach the same recall quality 90% with same memory cost in three billion-scale datasets. It can reach 90% recall@1 and recall@10 in just around one millisecond with only 32GB memory cost. Code is available at: {\footnotesizeblue{https://github.com/microsoft/SPTAG}}.

Mamba-360: Survey of State Space Models as Transformer Alternative for Long Sequence Modelling: Methods, Applications, and Challenges

Sequence modeling is a crucial area across various domains, including Natural Language Processing (NLP), speech recognition, time series forecasting, music generation, and bioinformatics. Recurrent Neural Networks (RNNs) and Long Short Term Memory Networks (LSTMs) have historically dominated sequence modeling tasks like Machine Translation, Named Entity Recognition (NER), etc. However, the advancement of transformers has led to a shift in this paradigm, given their superior performance. Yet, transformers suffer from O(N^2) attention complexity and challenges in handling inductive bias. Several variations have been proposed to address these issues which use spectral networks or convolutions and have performed well on a range of tasks. However, they still have difficulty in dealing with long sequences. State Space Models(SSMs) have emerged as promising alternatives for sequence modeling paradigms in this context, especially with the advent of S4 and its variants, such as S4nd, Hippo, Hyena, Diagnol State Spaces (DSS), Gated State Spaces (GSS), Linear Recurrent Unit (LRU), Liquid-S4, Mamba, etc. In this survey, we categorize the foundational SSMs based on three paradigms namely, Gating architectures, Structural architectures, and Recurrent architectures. This survey also highlights diverse applications of SSMs across domains such as vision, video, audio, speech, language (especially long sequence modeling), medical (including genomics), chemical (like drug design), recommendation systems, and time series analysis, including tabular data. Moreover, we consolidate the performance of SSMs on benchmark datasets like Long Range Arena (LRA), WikiText, Glue, Pile, ImageNet, Kinetics-400, sstv2, as well as video datasets such as Breakfast, COIN, LVU, and various time series datasets. The project page for Mamba-360 work is available on this webpage.https://github.com/badripatro/mamba360.

Peptide Sequencing Via Protein Language Models

We introduce a protein language model for determining the complete sequence of a peptide based on measurement of a limited set of amino acids. To date, protein sequencing relies on mass spectrometry, with some novel edman degregation based platforms able to sequence non-native peptides. Current protein sequencing techniques face limitations in accurately identifying all amino acids, hindering comprehensive proteome analysis. Our method simulates partial sequencing data by selectively masking amino acids that are experimentally difficult to identify in protein sequences from the UniRef database. This targeted masking mimics real-world sequencing limitations. We then modify and finetune a ProtBert derived transformer-based model, for a new downstream task predicting these masked residues, providing an approximation of the complete sequence. Evaluating on three bacterial Escherichia species, we achieve per-amino-acid accuracy up to 90.5% when only four amino acids ([KCYM]) are known. Structural assessment using AlphaFold and TM-score validates the biological relevance of our predictions. The model also demonstrates potential for evolutionary analysis through cross-species performance. This integration of simulated experimental constraints with computational predictions offers a promising avenue for enhancing protein sequence analysis, potentially accelerating advancements in proteomics and structural biology by providing a probabilistic reconstruction of the complete protein sequence from limited experimental data.

FlashAttention: Fast and Memory-Efficient Exact Attention with IO-Awareness

Transformers are slow and memory-hungry on long sequences, since the time and memory complexity of self-attention are quadratic in sequence length. Approximate attention methods have attempted to address this problem by trading off model quality to reduce the compute complexity, but often do not achieve wall-clock speedup. We argue that a missing principle is making attention algorithms IO-aware -- accounting for reads and writes between levels of GPU memory. We propose FlashAttention, an IO-aware exact attention algorithm that uses tiling to reduce the number of memory reads/writes between GPU high bandwidth memory (HBM) and GPU on-chip SRAM. We analyze the IO complexity of FlashAttention, showing that it requires fewer HBM accesses than standard attention, and is optimal for a range of SRAM sizes. We also extend FlashAttention to block-sparse attention, yielding an approximate attention algorithm that is faster than any existing approximate attention method. FlashAttention trains Transformers faster than existing baselines: 15% end-to-end wall-clock speedup on BERT-large (seq. length 512) compared to the MLPerf 1.1 training speed record, 3times speedup on GPT-2 (seq. length 1K), and 2.4times speedup on long-range arena (seq. length 1K-4K). FlashAttention and block-sparse FlashAttention enable longer context in Transformers, yielding higher quality models (0.7 better perplexity on GPT-2 and 6.4 points of lift on long-document classification) and entirely new capabilities: the first Transformers to achieve better-than-chance performance on the Path-X challenge (seq. length 16K, 61.4% accuracy) and Path-256 (seq. length 64K, 63.1% accuracy).

The Impacts of Data, Ordering, and Intrinsic Dimensionality on Recall in Hierarchical Navigable Small Worlds

Vector search systems, pivotal in AI applications, often rely on the Hierarchical Navigable Small Worlds (HNSW) algorithm. However, the behaviour of HNSW under real-world scenarios using vectors generated with deep learning models remains under-explored. Existing Approximate Nearest Neighbours (ANN) benchmarks and research typically has an over-reliance on simplistic datasets like MNIST or SIFT1M and fail to reflect the complexity of current use-cases. Our investigation focuses on HNSW's efficacy across a spectrum of datasets, including synthetic vectors tailored to mimic specific intrinsic dimensionalities, widely-used retrieval benchmarks with popular embedding models, and proprietary e-commerce image data with CLIP models. We survey the most popular HNSW vector databases and collate their default parameters to provide a realistic fixed parameterisation for the duration of the paper. We discover that the recall of approximate HNSW search, in comparison to exact K Nearest Neighbours (KNN) search, is linked to the vector space's intrinsic dimensionality and significantly influenced by the data insertion sequence. Our methodology highlights how insertion order, informed by measurable properties such as the pointwise Local Intrinsic Dimensionality (LID) or known categories, can shift recall by up to 12 percentage points. We also observe that running popular benchmark datasets with HNSW instead of KNN can shift rankings by up to three positions for some models. This work underscores the need for more nuanced benchmarks and design considerations in developing robust vector search systems using approximate vector search algorithms. This study presents a number of scenarios with varying real world applicability which aim to better increase understanding and future development of ANN algorithms and embedding

The Impact of Positional Encoding on Length Generalization in Transformers

Length generalization, the ability to generalize from small training context sizes to larger ones, is a critical challenge in the development of Transformer-based language models. Positional encoding (PE) has been identified as a major factor influencing length generalization, but the exact impact of different PE schemes on extrapolation in downstream tasks remains unclear. In this paper, we conduct a systematic empirical study comparing the length generalization performance of decoder-only Transformers with five different position encoding approaches including Absolute Position Embedding (APE), T5's Relative PE, ALiBi, and Rotary, in addition to Transformers without positional encoding (NoPE). Our evaluation encompasses a battery of reasoning and mathematical tasks. Our findings reveal that the most commonly used positional encoding methods, such as ALiBi, Rotary, and APE, are not well suited for length generalization in downstream tasks. More importantly, NoPE outperforms other explicit positional encoding methods while requiring no additional computation. We theoretically demonstrate that NoPE can represent both absolute and relative PEs, but when trained with SGD, it mostly resembles T5's relative PE attention patterns. Finally, we find that scratchpad is not always helpful to solve length generalization and its format highly impacts the model's performance. Overall, our work suggests that explicit position embeddings are not essential for decoder-only Transformers to generalize well to longer sequences.

Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences

Language models for biological and chemical sequences enable crucial applications such as drug discovery, protein engineering, and precision medicine. Currently, these language models are predominantly based on Transformer architectures. While Transformers have yielded impressive results, their quadratic runtime dependency on the sequence length complicates their use for long genomic sequences and in-context learning on proteins and chemical sequences. Recently, the recurrent xLSTM architecture has been shown to perform favorably compared to Transformers and modern state-space model (SSM) architectures in the natural language domain. Similar to SSMs, xLSTMs have a linear runtime dependency on the sequence length and allow for constant-memory decoding at inference time, which makes them prime candidates for modeling long-range dependencies in biological and chemical sequences. In this work, we tailor xLSTM towards these domains and propose a suite of architectural variants called Bio-xLSTM. Extensive experiments in three large domains, genomics, proteins, and chemistry, were performed to assess xLSTM's ability to model biological and chemical sequences. The results show that models based on Bio-xLSTM a) can serve as proficient generative models for DNA, protein, and chemical sequences, b) learn rich representations for those modalities, and c) can perform in-context learning for proteins and small molecules.

DNABERT-2: Efficient Foundation Model and Benchmark For Multi-Species Genome

Decoding the linguistic intricacies of the genome is a crucial problem in biology, and pre-trained foundational models such as DNABERT and Nucleotide Transformer have made significant strides in this area. Existing works have largely hinged on k-mer, fixed-length permutations of A, T, C, and G, as the token of the genome language due to its simplicity. However, we argue that the computation and sample inefficiencies introduced by k-mer tokenization are primary obstacles in developing large genome foundational models. We provide conceptual and empirical insights into genome tokenization, building on which we propose to replace k-mer tokenization with Byte Pair Encoding (BPE), a statistics-based data compression algorithm that constructs tokens by iteratively merging the most frequent co-occurring genome segment in the corpus. We demonstrate that BPE not only overcomes the limitations of k-mer tokenization but also benefits from the computational efficiency of non-overlapping tokenization. Based on these insights, we introduce DNABERT-2, a refined genome foundation model that adapts an efficient tokenizer and employs multiple strategies to overcome input length constraints, reduce time and memory expenditure, and enhance model capability. Furthermore, we identify the absence of a comprehensive and standardized benchmark for genome understanding as another significant impediment to fair comparative analysis. In response, we propose the Genome Understanding Evaluation (GUE), a comprehensive multi-species genome classification dataset that amalgamates 28 distinct datasets across 7 tasks, with input lengths ranging from 70 to 1000. Through comprehensive experiments on the GUE benchmark, we demonstrate that DNABERT-2 achieves comparable performance to the state-of-the-art model with 21 times fewer parameters and approximately 56 times less GPU time in pre-training.

M4LE: A Multi-Ability Multi-Range Multi-Task Multi-Domain Long-Context Evaluation Benchmark for Large Language Models

Managing long sequences has become an important and necessary feature for large language models (LLMs). However, it is still an open question of how to comprehensively and systematically evaluate the long-sequence capability of LLMs. One of the reasons is that conventional and widely-used benchmarks mainly consist of short sequences. In this paper, we propose M4LE, a Multi-ability, Multi-range, Multi-task, Multi-domain benchmark for Long-context Evaluation. M4LE is based on a diverse NLP task pool comprising 36 NLP datasets, 11 task types and 12 domains. To alleviate the scarcity of tasks with naturally long sequences and incorporate multiple-ability assessment, we propose an automatic approach (but with negligible human annotations) to convert short-sequence tasks into a unified long-sequence scenario where LLMs have to identify single or multiple relevant spans in long contexts based on explicit or semantic hints. Specifically, the scenario includes five different types of abilities: (1) explicit single-span; (2) semantic single-span; (3) explicit multiple-span; (4) semantic multiple-span; and (5) global context understanding. The resulting samples in M4LE are evenly distributed from 1k to 8k input length. We conducted a systematic evaluation on 11 well-established LLMs, especially those optimized for long-sequence inputs. Our results reveal that: 1) Current LLMs struggle to understand long context, particularly when tasks require multiple-span attention. 2) Semantic retrieval task is more difficult for competent LLMs. 3) Models fine-tuned on longer text with position interpolation have comparable performance to those using Neural Tangent Kernel (NTK) aware scaling methods without fine-tuning. We make our benchmark publicly available to encourage future research in this challenging area.

Exploring Optimal Transport-Based Multi-Grained Alignments for Text-Molecule Retrieval

The field of bioinformatics has seen significant progress, making the cross-modal text-molecule retrieval task increasingly vital. This task focuses on accurately retrieving molecule structures based on textual descriptions, by effectively aligning textual descriptions and molecules to assist researchers in identifying suitable molecular candidates. However, many existing approaches overlook the details inherent in molecule sub-structures. In this work, we introduce the Optimal TRansport-based Multi-grained Alignments model (ORMA), a novel approach that facilitates multi-grained alignments between textual descriptions and molecules. Our model features a text encoder and a molecule encoder. The text encoder processes textual descriptions to generate both token-level and sentence-level representations, while molecules are modeled as hierarchical heterogeneous graphs, encompassing atom, motif, and molecule nodes to extract representations at these three levels. A key innovation in ORMA is the application of Optimal Transport (OT) to align tokens with motifs, creating multi-token representations that integrate multiple token alignments with their corresponding motifs. Additionally, we employ contrastive learning to refine cross-modal alignments at three distinct scales: token-atom, multitoken-motif, and sentence-molecule, ensuring that the similarities between correctly matched text-molecule pairs are maximized while those of unmatched pairs are minimized. To our knowledge, this is the first attempt to explore alignments at both the motif and multi-token levels. Experimental results on the ChEBI-20 and PCdes datasets demonstrate that ORMA significantly outperforms existing state-of-the-art (SOTA) models.

Tranception: protein fitness prediction with autoregressive transformers and inference-time retrieval

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses and designing novel biotherapeutic proteins. Deep generative models of protein sequences trained on multiple sequence alignments have been the most successful approaches so far to address these tasks. The performance of these methods is however contingent on the availability of sufficiently deep and diverse alignments for reliable training. Their potential scope is thus limited by the fact many protein families are hard, if not impossible, to align. Large language models trained on massive quantities of non-aligned protein sequences from diverse families address these problems and show potential to eventually bridge the performance gap. We introduce Tranception, a novel transformer architecture leveraging autoregressive predictions and retrieval of homologous sequences at inference to achieve state-of-the-art fitness prediction performance. Given its markedly higher performance on multiple mutants, robustness to shallow alignments and ability to score indels, our approach offers significant gain of scope over existing approaches. To enable more rigorous model testing across a broader range of protein families, we develop ProteinGym -- an extensive set of multiplexed assays of variant effects, substantially increasing both the number and diversity of assays compared to existing benchmarks.

Don't Take It Literally: An Edit-Invariant Sequence Loss for Text Generation

Neural text generation models are typically trained by maximizing log-likelihood with the sequence cross entropy (CE) loss, which encourages an exact token-by-token match between a target sequence with a generated sequence. Such training objective is sub-optimal when the target sequence is not perfect, e.g., when the target sequence is corrupted with noises, or when only weak sequence supervision is available. To address the challenge, we propose a novel Edit-Invariant Sequence Loss (EISL), which computes the matching loss of a target n-gram with all n-grams in the generated sequence. EISL is designed to be robust to various noises and edits in the target sequences. Moreover, the EISL computation is essentially an approximate convolution operation with target n-grams as kernels, which is easy to implement and efficient to compute with existing libraries. To demonstrate the effectiveness of EISL, we conduct experiments on a wide range of tasks, including machine translation with noisy target sequences, unsupervised text style transfer with only weak training signals, and non-autoregressive generation with non-predefined generation order. Experimental results show our method significantly outperforms the common CE loss and other strong baselines on all the tasks. EISL has a simple API that can be used as a drop-in replacement of the CE loss: https://github.com/guangyliu/EISL.

Efficient Long-Range Transformers: You Need to Attend More, but Not Necessarily at Every Layer

Pretrained transformer models have demonstrated remarkable performance across various natural language processing tasks. These models leverage the attention mechanism to capture long- and short-range dependencies in the sequence. However, the (full) attention mechanism incurs high computational cost - quadratic in the sequence length, which is not affordable in tasks with long sequences, e.g., inputs with 8k tokens. Although sparse attention can be used to improve computational efficiency, as suggested in existing work, it has limited modeling capacity and often fails to capture complicated dependencies in long sequences. To tackle this challenge, we propose MASFormer, an easy-to-implement transformer variant with Mixed Attention Spans. Specifically, MASFormer is equipped with full attention to capture long-range dependencies, but only at a small number of layers. For the remaining layers, MASformer only employs sparse attention to capture short-range dependencies. Our experiments on natural language modeling and generation tasks show that a decoder-only MASFormer model of 1.3B parameters can achieve competitive performance to vanilla transformers with full attention while significantly reducing computational cost (up to 75%). Additionally, we investigate the effectiveness of continual training with long sequence data and how sequence length impacts downstream generation performance, which may be of independent interest.

What are the Desired Characteristics of Calibration Sets? Identifying Correlates on Long Form Scientific Summarization

Summarization models often generate text that is poorly calibrated to quality metrics because they are trained to maximize the likelihood of a single reference (MLE). To address this, recent work has added a calibration step, which exposes a model to its own ranked outputs to improve relevance or, in a separate line of work, contrasts positive and negative sets to improve faithfulness. While effective, much of this work has focused on how to generate and optimize these sets. Less is known about why one setup is more effective than another. In this work, we uncover the underlying characteristics of effective sets. For each training instance, we form a large, diverse pool of candidates and systematically vary the subsets used for calibration fine-tuning. Each selection strategy targets distinct aspects of the sets, such as lexical diversity or the size of the gap between positive and negatives. On three diverse scientific long-form summarization datasets (spanning biomedical, clinical, and chemical domains), we find, among others, that faithfulness calibration is optimal when the negative sets are extractive and more likely to be generated, whereas for relevance calibration, the metric margin between candidates should be maximized and surprise--the disagreement between model and metric defined candidate rankings--minimized. Code to create, select, and optimize calibration sets is available at https://github.com/griff4692/calibrating-summaries

CoIR: A Comprehensive Benchmark for Code Information Retrieval Models

Despite the substantial success of Information Retrieval (IR) in various NLP tasks, most IR systems predominantly handle queries and corpora in natural language, neglecting the domain of code retrieval. Code retrieval is critically important yet remains under-explored, with existing methods and benchmarks inadequately representing the diversity of code in various domains and tasks. Addressing this gap, we present \name (Code Information Retrieval Benchmark), a robust and comprehensive benchmark specifically designed to assess code retrieval capabilities. \name comprises ten meticulously curated code datasets, spanning eight distinctive retrieval tasks across seven diverse domains. We first discuss the construction of \name and its diverse dataset composition. Further, we evaluate nine widely used retrieval models using \name, uncovering significant difficulties in performing code retrieval tasks even with state-of-the-art systems. To facilitate easy adoption and integration within existing research workflows, \name has been developed as a user-friendly Python framework, readily installable via pip. It shares same data schema as other popular benchmarks like MTEB and BEIR, enabling seamless cross-benchmark evaluations. Through \name, we aim to invigorate research in the code retrieval domain, providing a versatile benchmarking tool that encourages further development and exploration of code retrieval systems\url{ https://github.com/CoIR-team/coir}.

Dataset Decomposition: Faster LLM Training with Variable Sequence Length Curriculum

Large language models (LLMs) are commonly trained on datasets consisting of fixed-length token sequences. These datasets are created by randomly concatenating documents of various lengths and then chunking them into sequences of a predetermined target length. However, this method of concatenation can lead to cross-document attention within a sequence, which is neither a desirable learning signal nor computationally efficient. Additionally, training on long sequences becomes computationally prohibitive due to the quadratic cost of attention. In this study, we introduce dataset decomposition, a novel variable sequence length training technique, to tackle these challenges. We decompose a dataset into a union of buckets, each containing sequences of the same size extracted from a unique document. During training, we use variable sequence length and batch size, sampling simultaneously from all buckets with a curriculum. In contrast to the concat-and-chunk baseline, which incurs a fixed attention cost at every step of training, our proposed method incurs a penalty proportional to the actual document lengths at each step, resulting in significant savings in training time. We train an 8k context-length 1B model at the same cost as a 2k context-length model trained with the baseline approach. Experiments on a web-scale corpus demonstrate that our approach significantly enhances performance on standard language evaluations and long-context benchmarks, reaching target accuracy 3x faster compared to the baseline. Our method not only enables efficient pretraining on long sequences but also scales effectively with dataset size. Lastly, we shed light on a critical yet less studied aspect of training large language models: the distribution and curriculum of sequence lengths, which results in a non-negligible difference in performance.

Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted descriptions of biomolecules contained within textual data sources to enhance our fundamental understanding and enable downstream computational tasks such as biomolecule property prediction. The fusion of the nuanced narratives expressed through natural language with the structural and functional specifics of biomolecules described via various molecular modeling techniques opens new avenues for comprehensively representing and analyzing biomolecules. By incorporating the contextual language data that surrounds biomolecules into their modeling, BL aims to capture a holistic view encompassing both the symbolic qualities conveyed through language as well as quantitative structural characteristics. In this review, we provide an extensive analysis of recent advancements achieved through cross modeling of biomolecules and natural language. (1) We begin by outlining the technical representations of biomolecules employed, including sequences, 2D graphs, and 3D structures. (2) We then examine in depth the rationale and key objectives underlying effective multi-modal integration of language and molecular data sources. (3) We subsequently survey the practical applications enabled to date in this developing research area. (4) We also compile and summarize the available resources and datasets to facilitate future work. (5) Looking ahead, we identify several promising research directions worthy of further exploration and investment to continue advancing the field. The related resources and contents are updating in https://github.com/QizhiPei/Awesome-Biomolecule-Language-Cross-Modeling.

Out of Length Text Recognition with Sub-String Matching

Scene Text Recognition (STR) methods have demonstrated robust performance in word-level text recognition. However, in real applications the text image is sometimes long due to detected with multiple horizontal words. It triggers the requirement to build long text recognition models from readily available short (i.e., word-level) text datasets, which has been less studied previously. In this paper, we term this task Out of Length (OOL) text recognition. We establish the first Long Text Benchmark (LTB) to facilitate the assessment of different methods in long text recognition. Meanwhile, we propose a novel method called OOL Text Recognition with sub-String Matching (SMTR). SMTR comprises two cross-attention-based modules: one encodes a sub-string containing multiple characters into next and previous queries, and the other employs the queries to attend to the image features, matching the sub-string and simultaneously recognizing its next and previous character. SMTR can recognize text of arbitrary length by iterating the process above. To avoid being trapped in recognizing highly similar sub-strings, we introduce a regularization training to compel SMTR to effectively discover subtle differences between similar sub-strings for precise matching. In addition, we propose an inference augmentation strategy to alleviate confusion caused by identical sub-strings in the same text and improve the overall recognition efficiency. Extensive experimental results reveal that SMTR, even when trained exclusively on short text, outperforms existing methods in public short text benchmarks and exhibits a clear advantage on LTB. Code: https://github.com/Topdu/OpenOCR.

Stable Vectorization of Multiparameter Persistent Homology using Signed Barcodes as Measures

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

Text Is All You Need: Learning Language Representations for Sequential Recommendation

Sequential recommendation aims to model dynamic user behavior from historical interactions. Existing methods rely on either explicit item IDs or general textual features for sequence modeling to understand user preferences. While promising, these approaches still struggle to model cold-start items or transfer knowledge to new datasets. In this paper, we propose to model user preferences and item features as language representations that can be generalized to new items and datasets. To this end, we present a novel framework, named Recformer, which effectively learns language representations for sequential recommendation. Specifically, we propose to formulate an item as a "sentence" (word sequence) by flattening item key-value attributes described by text so that an item sequence for a user becomes a sequence of sentences. For recommendation, Recformer is trained to understand the "sentence" sequence and retrieve the next "sentence". To encode item sequences, we design a bi-directional Transformer similar to the model Longformer but with different embedding layers for sequential recommendation. For effective representation learning, we propose novel pretraining and finetuning methods which combine language understanding and recommendation tasks. Therefore, Recformer can effectively recommend the next item based on language representations. Extensive experiments conducted on six datasets demonstrate the effectiveness of Recformer for sequential recommendation, especially in low-resource and cold-start settings.

Robust Model-Based Optimization for Challenging Fitness Landscapes

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Neural Locality Sensitive Hashing for Entity Blocking

Locality-sensitive hashing (LSH) is a fundamental algorithmic technique widely employed in large-scale data processing applications, such as nearest-neighbor search, entity resolution, and clustering. However, its applicability in some real-world scenarios is limited due to the need for careful design of hashing functions that align with specific metrics. Existing LSH-based Entity Blocking solutions primarily rely on generic similarity metrics such as Jaccard similarity, whereas practical use cases often demand complex and customized similarity rules surpassing the capabilities of generic similarity metrics. Consequently, designing LSH functions for these customized similarity rules presents considerable challenges. In this research, we propose a neuralization approach to enhance locality-sensitive hashing by training deep neural networks to serve as hashing functions for complex metrics. We assess the effectiveness of this approach within the context of the entity resolution problem, which frequently involves the use of task-specific metrics in real-world applications. Specifically, we introduce NLSHBlock (Neural-LSH Block), a novel blocking methodology that leverages pre-trained language models, fine-tuned with a novel LSH-based loss function. Through extensive evaluations conducted on a diverse range of real-world datasets, we demonstrate the superiority of NLSHBlock over existing methods, exhibiting significant performance improvements. Furthermore, we showcase the efficacy of NLSHBlock in enhancing the performance of the entity matching phase, particularly within the semi-supervised setting.

TokenRing: An Efficient Parallelism Framework for Infinite-Context LLMs via Bidirectional Communication

Efficient parallelization of Large Language Models (LLMs) with long sequences is essential but challenging due to their significant computational and memory demands, particularly stemming from communication bottlenecks in attention mechanisms. While sequence parallelism (SP) has been introduced as a potential solution, existing methods often suffer from limited scalability or inefficiency, rendering their effectiveness. Ring-Attention demonstrates the potential for scaling sequence processing but faces significant limitations due to its reliance on peer-to-peer (P2P) communication and inefficient utilization of network resources. As the degree of SP increases, the quadratic decrease in computation time per step contrasts sharply with the linear reduction in communication volume, exacerbating communication bottlenecks. To address these challenges, we propose TokenRing, a fine-grained parallel framework that leverages bidirectional P2P communication to effectively overlap computation and data transmission. By partitioning the attention block and concurrently transmitting Query and block outputs (i.e., block_out and block_lse) within a fully connected mesh topology, TokenRing achieves significant reductions in communication overhead and better load balancing. These innovations improve the scalability and efficiency of distributed Transformer models, particularly for long-context sequences. Experimental results demonstrate that TokenRing enhances throughput and reduces communication latency. Moreover, its design adapts seamlessly to various multi-GPU interconnect solutions, such as Huawei Ascend, ensuring broad compatibility and cost-effectiveness for distributed LLM inference and training. The code is available at: https://github.com/ACA-Lab-SJTU/token-ring.

Pointer Networks

We introduce a new neural architecture to learn the conditional probability of an output sequence with elements that are discrete tokens corresponding to positions in an input sequence. Such problems cannot be trivially addressed by existent approaches such as sequence-to-sequence and Neural Turing Machines, because the number of target classes in each step of the output depends on the length of the input, which is variable. Problems such as sorting variable sized sequences, and various combinatorial optimization problems belong to this class. Our model solves the problem of variable size output dictionaries using a recently proposed mechanism of neural attention. It differs from the previous attention attempts in that, instead of using attention to blend hidden units of an encoder to a context vector at each decoder step, it uses attention as a pointer to select a member of the input sequence as the output. We call this architecture a Pointer Net (Ptr-Net). We show Ptr-Nets can be used to learn approximate solutions to three challenging geometric problems -- finding planar convex hulls, computing Delaunay triangulations, and the planar Travelling Salesman Problem -- using training examples alone. Ptr-Nets not only improve over sequence-to-sequence with input attention, but also allow us to generalize to variable size output dictionaries. We show that the learnt models generalize beyond the maximum lengths they were trained on. We hope our results on these tasks will encourage a broader exploration of neural learning for discrete problems.

Matching Table Metadata with Business Glossaries Using Large Language Models

Enterprises often own large collections of structured data in the form of large databases or an enterprise data lake. Such data collections come with limited metadata and strict access policies that could limit access to the data contents and, therefore, limit the application of classic retrieval and analysis solutions. As a result, there is a need for solutions that can effectively utilize the available metadata. In this paper, we study the problem of matching table metadata to a business glossary containing data labels and descriptions. The resulting matching enables the use of an available or curated business glossary for retrieval and analysis without or before requesting access to the data contents. One solution to this problem is to use manually-defined rules or similarity measures on column names and glossary descriptions (or their vector embeddings) to find the closest match. However, such approaches need to be tuned through manual labeling and cannot handle many business glossaries that contain a combination of simple as well as complex and long descriptions. In this work, we leverage the power of large language models (LLMs) to design generic matching methods that do not require manual tuning and can identify complex relations between column names and glossaries. We propose methods that utilize LLMs in two ways: a) by generating additional context for column names that can aid with matching b) by using LLMs to directly infer if there is a relation between column names and glossary descriptions. Our preliminary experimental results show the effectiveness of our proposed methods.

Generative modeling, design and analysis of spider silk protein sequences for enhanced mechanical properties

Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization.

Let the Code LLM Edit Itself When You Edit the Code

In this work, we investigate a typical scenario in code generation where a developer edits existing code in real time and requests a code assistant, e.g., a large language model, to re-predict the next token or next line on the fly. Naively, the LLM needs to re-encode the entire KV cache to provide an accurate prediction. However, this process is computationally expensive, especially when the sequence length is long. Simply encoding the edited subsequence and integrating it to the original KV cache meets the temporal confusion problem, leading to significantly worse performance. We address this efficiency and accuracy trade-off by introducing \textbf{Positional \textbf{Integrity Encoding} (PIE). Building upon the rotary positional encoding, PIE first removes the rotary matrices in the Key cache that introduce temporal confusion and then reapplies the correct rotary matrices. This process ensures that positional relationships between tokens are correct and requires only a single round of matrix multiplication. We validate the effectiveness of PIE through extensive experiments on the RepoBench-C-8k dataset, utilizing DeepSeek-Coder models with 1.3B, 6.7B, and 33B parameters. Our evaluation includes three real-world coding tasks: code insertion, code deletion, and multi-place code editing. Results demonstrate that PIE reduces computational overhead by over 85% compared to the standard full recomputation approach across all model sizes and tasks while well approximating the model performance.

Binary Embedding-based Retrieval at Tencent

Large-scale embedding-based retrieval (EBR) is the cornerstone of search-related industrial applications. Given a user query, the system of EBR aims to identify relevant information from a large corpus of documents that may be tens or hundreds of billions in size. The storage and computation turn out to be expensive and inefficient with massive documents and high concurrent queries, making it difficult to further scale up. To tackle the challenge, we propose a binary embedding-based retrieval (BEBR) engine equipped with a recurrent binarization algorithm that enables customized bits per dimension. Specifically, we compress the full-precision query and document embeddings, formulated as float vectors in general, into a composition of multiple binary vectors using a lightweight transformation model with residual multilayer perception (MLP) blocks. We can therefore tailor the number of bits for different applications to trade off accuracy loss and cost savings. Importantly, we enable task-agnostic efficient training of the binarization model using a new embedding-to-embedding strategy. We also exploit the compatible training of binary embeddings so that the BEBR engine can support indexing among multiple embedding versions within a unified system. To further realize efficient search, we propose Symmetric Distance Calculation (SDC) to achieve lower response time than Hamming codes. We successfully employed the introduced BEBR to Tencent products, including Sogou, Tencent Video, QQ World, etc. The binarization algorithm can be seamlessly generalized to various tasks with multiple modalities. Extensive experiments on offline benchmarks and online A/B tests demonstrate the efficiency and effectiveness of our method, significantly saving 30%~50% index costs with almost no loss of accuracy at the system level.

Autoregressive Search Engines: Generating Substrings as Document Identifiers

Knowledge-intensive language tasks require NLP systems to both provide the correct answer and retrieve supporting evidence for it in a given corpus. Autoregressive language models are emerging as the de-facto standard for generating answers, with newer and more powerful systems emerging at an astonishing pace. In this paper we argue that all this (and future) progress can be directly applied to the retrieval problem with minimal intervention to the models' architecture. Previous work has explored ways to partition the search space into hierarchical structures and retrieve documents by autoregressively generating their unique identifier. In this work we propose an alternative that doesn't force any structure in the search space: using all ngrams in a passage as its possible identifiers. This setup allows us to use an autoregressive model to generate and score distinctive ngrams, that are then mapped to full passages through an efficient data structure. Empirically, we show this not only outperforms prior autoregressive approaches but also leads to an average improvement of at least 10 points over more established retrieval solutions for passage-level retrieval on the KILT benchmark, establishing new state-of-the-art downstream performance on some datasets, while using a considerably lighter memory footprint than competing systems. Code and pre-trained models at https://github.com/facebookresearch/SEAL.

LeanVec: Search your vectors faster by making them fit

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

Bidirectional Learning for Offline Model-based Biological Sequence Design

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

KNN-LM Does Not Improve Open-ended Text Generation

In this paper, we study the generation quality of interpolation-based retrieval-augmented language models (LMs). These methods, best exemplified by the KNN-LM, interpolate the LM's predicted distribution of the next word with a distribution formed from the most relevant retrievals for a given prefix. While the KNN-LM and related methods yield impressive decreases in perplexity, we discover that they do not exhibit corresponding improvements in open-ended generation quality, as measured by both automatic evaluation metrics (e.g., MAUVE) and human evaluations. Digging deeper, we find that interpolating with a retrieval distribution actually increases perplexity compared to a baseline Transformer LM for the majority of tokens in the WikiText-103 test set, even though the overall perplexity is lower due to a smaller number of tokens for which perplexity dramatically decreases after interpolation. However, when decoding a long sequence at inference time, significant improvements on this smaller subset of tokens are washed out by slightly worse predictions on most tokens. Furthermore, we discover that the entropy of the retrieval distribution increases faster than that of the base LM as the generated sequence becomes longer, which indicates that retrieval is less reliable when using model-generated text as queries (i.e., is subject to exposure bias). We hope that our analysis spurs future work on improved decoding algorithms and interpolation strategies for retrieval-augmented language models.

An End-to-End Trainable Neural Network for Image-based Sequence Recognition and Its Application to Scene Text Recognition

Image-based sequence recognition has been a long-standing research topic in computer vision. In this paper, we investigate the problem of scene text recognition, which is among the most important and challenging tasks in image-based sequence recognition. A novel neural network architecture, which integrates feature extraction, sequence modeling and transcription into a unified framework, is proposed. Compared with previous systems for scene text recognition, the proposed architecture possesses four distinctive properties: (1) It is end-to-end trainable, in contrast to most of the existing algorithms whose components are separately trained and tuned. (2) It naturally handles sequences in arbitrary lengths, involving no character segmentation or horizontal scale normalization. (3) It is not confined to any predefined lexicon and achieves remarkable performances in both lexicon-free and lexicon-based scene text recognition tasks. (4) It generates an effective yet much smaller model, which is more practical for real-world application scenarios. The experiments on standard benchmarks, including the IIIT-5K, Street View Text and ICDAR datasets, demonstrate the superiority of the proposed algorithm over the prior arts. Moreover, the proposed algorithm performs well in the task of image-based music score recognition, which evidently verifies the generality of it.

MUVERA: Multi-Vector Retrieval via Fixed Dimensional Encodings

Neural embedding models have become a fundamental component of modern information retrieval (IR) pipelines. These models produce a single embedding x in R^d per data-point, allowing for fast retrieval via highly optimized maximum inner product search (MIPS) algorithms. Recently, beginning with the landmark ColBERT paper, multi-vector models, which produce a set of embedding per data point, have achieved markedly superior performance for IR tasks. Unfortunately, using these models for IR is computationally expensive due to the increased complexity of multi-vector retrieval and scoring. In this paper, we introduce MUVERA (MUlti-VEctor Retrieval Algorithm), a retrieval mechanism which reduces multi-vector similarity search to single-vector similarity search. This enables the usage of off-the-shelf MIPS solvers for multi-vector retrieval. MUVERA asymmetrically generates Fixed Dimensional Encodings (FDEs) of queries and documents, which are vectors whose inner product approximates multi-vector similarity. We prove that FDEs give high-quality epsilon-approximations, thus providing the first single-vector proxy for multi-vector similarity with theoretical guarantees. Empirically, we find that FDEs achieve the same recall as prior state-of-the-art heuristics while retrieving 2-5times fewer candidates. Compared to prior state of the art implementations, MUVERA achieves consistently good end-to-end recall and latency across a diverse set of the BEIR retrieval datasets, achieving an average of 10% improved recall with 90% lower latency.

MrT5: Dynamic Token Merging for Efficient Byte-level Language Models

Models that rely on subword tokenization have significant drawbacks, such as sensitivity to character-level noise like spelling errors and inconsistent compression rates across different languages and scripts. While character- or byte-level models like ByT5 attempt to address these concerns, they have not gained widespread adoption -- processing raw byte streams without tokenization results in significantly longer sequence lengths, making training and inference inefficient. This work introduces MrT5 (MergeT5), a more efficient variant of ByT5 that integrates a token deletion mechanism in its encoder to dynamically shorten the input sequence length. After processing through a fixed number of encoder layers, a learnt delete gate determines which tokens are to be removed and which are to be retained for subsequent layers. MrT5 effectively ``merges'' critical information from deleted tokens into a more compact sequence, leveraging contextual information from the remaining tokens. In continued pre-training experiments, we find that MrT5 can achieve significant gains in inference runtime with minimal effect on performance. When trained on English text, MrT5 demonstrates the capability to transfer its deletion feature zero-shot across several languages, with significant additional improvements following multilingual training. Furthermore, MrT5 shows comparable accuracy to ByT5 on downstream evaluations such as XNLI and character-level tasks while reducing sequence lengths by up to 80%. Our approach presents a solution to the practical limitations of existing byte-level models.

Unified Multi-Modal Interleaved Document Representation for Information Retrieval

Information Retrieval (IR) methods aim to identify relevant documents in response to a given query, which have gained remarkable attention due to their successful application in various natural language tasks. However, existing approaches typically consider only the textual information within the documents, which overlooks the fact that documents can contain multiple modalities, including texts, images, and tables. Further, they often segment each long document into multiple discrete passages for embedding, preventing them from capturing the overall document context and interactions between paragraphs. We argue that these two limitations lead to suboptimal document representations for retrieval. In this work, to address them, we aim to produce more comprehensive and nuanced document representations by holistically embedding documents interleaved with different modalities. Specifically, we achieve this by leveraging the capability of recent vision-language models that enable the processing and integration of text, images, and tables into a unified format and representation. Moreover, to mitigate the information loss from segmenting documents into passages, instead of representing and retrieving passages individually, we further merge the representations of segmented passages into one single document representation, while we additionally introduce a reranking strategy to decouple and identify the relevant passage within the document if necessary. Then, through extensive experiments on diverse information retrieval scenarios considering both the textual and multimodal queries, we show that our approach substantially outperforms relevant baselines, thanks to the consideration of the multimodal information interleaved within the documents in a unified way.

Parsed Categoric Encodings with Automunge

The Automunge open source python library platform for tabular data pre-processing automates feature engineering data transformations of numerical encoding and missing data infill to received tidy data on bases fit to properties of columns in a designated train set for consistent and efficient application to subsequent data pipelines such as for inference, where transformations may be applied to distinct columns in "family tree" sets with generations and branches of derivations. Included in the library of transformations are methods to extract structure from bounded categorical string sets by way of automated string parsing, in which comparisons between entries in the set of unique values are parsed to identify character subset overlaps which may be encoded by appended columns of boolean overlap detection activations or by replacing string entries with identified overlap partitions. Further string parsing options, which may also be applied to unbounded categoric sets, include extraction of numeric substring partitions from entries or search functions to identify presence of specified substring partitions. The aggregation of these methods into "family tree" sets of transformations are demonstrated for use to automatically extract structure from categoric string compositions in relation to the set of entries in a column, such as may be applied to prepare categoric string set encodings for machine learning without human intervention.

NovoBench: Benchmarking Deep Learning-based De Novo Peptide Sequencing Methods in Proteomics

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the high-throughput analysis of protein composition in biological tissues. Many deep learning methods have been developed for de novo peptide sequencing task, i.e., predicting the peptide sequence for the observed mass spectrum. However, two key challenges seriously hinder the further advancement of this important task. Firstly, since there is no consensus for the evaluation datasets, the empirical results in different research papers are often not comparable, leading to unfair comparison. Secondly, the current methods are usually limited to amino acid-level or peptide-level precision and recall metrics. In this work, we present the first unified benchmark NovoBench for de novo peptide sequencing, which comprises diverse mass spectrum data, integrated models, and comprehensive evaluation metrics. Recent impressive methods, including DeepNovo, PointNovo, Casanovo, InstaNovo, AdaNovo and pi-HelixNovo are integrated into our framework. In addition to amino acid-level and peptide-level precision and recall, we evaluate the models' performance in terms of identifying post-tranlational modifications (PTMs), efficiency and robustness to peptide length, noise peaks and missing fragment ratio, which are important influencing factors while seldom be considered. Leveraging this benchmark, we conduct a large-scale study of current methods, report many insightful findings that open up new possibilities for future development.

ECtHR-PCR: A Dataset for Precedent Understanding and Prior Case Retrieval in the European Court of Human Rights

In common law jurisdictions, legal practitioners rely on precedents to construct arguments, in line with the doctrine of stare decisis. As the number of cases grow over the years, prior case retrieval (PCR) has garnered significant attention. Besides lacking real-world scale, existing PCR datasets do not simulate a realistic setting, because their queries use complete case documents while only masking references to prior cases. The query is thereby exposed to legal reasoning not yet available when constructing an argument for an undecided case as well as spurious patterns left behind by citation masks, potentially short-circuiting a comprehensive understanding of case facts and legal principles. To address these limitations, we introduce a PCR dataset based on judgements from the European Court of Human Rights (ECtHR), which explicitly separate facts from arguments and exhibit precedential practices, aiding us to develop this PCR dataset to foster systems' comprehensive understanding. We benchmark different lexical and dense retrieval approaches with various negative sampling strategies, adapting them to deal with long text sequences using hierarchical variants. We found that difficulty-based negative sampling strategies were not effective for the PCR task, highlighting the need for investigation into domain-specific difficulty criteria. Furthermore, we observe performance of the dense models degrade with time and calls for further research into temporal adaptation of retrieval models. Additionally, we assess the influence of different views , Halsbury's and Goodhart's, in practice in ECtHR jurisdiction using PCR task.

A Named Entity Based Approach to Model Recipes

Traditional cooking recipes follow a structure which can be modelled very well if the rules and semantics of the different sections of the recipe text are analyzed and represented accurately. We propose a structure that can accurately represent the recipe as well as a pipeline to infer the best representation of the recipe in this uniform structure. The Ingredients section in a recipe typically lists down the ingredients required and corresponding attributes such as quantity, temperature, and processing state. This can be modelled by defining these attributes and their values. The physical entities which make up a recipe can be broadly classified into utensils, ingredients and their combinations that are related by cooking techniques. The instruction section lists down a series of events in which a cooking technique or process is applied upon these utensils and ingredients. We model these relationships in the form of tuples. Thus, using a combination of these methods we model cooking recipe in the dataset RecipeDB to show the efficacy of our method. This mined information model can have several applications which include translating recipes between languages, determining similarity between recipes, generation of novel recipes and estimation of the nutritional profile of recipes. For the purpose of recognition of ingredient attributes, we train the Named Entity Relationship (NER) models and analyze the inferences with the help of K-Means clustering. Our model presented with an F1 score of 0.95 across all datasets. We use a similar NER tagging model for labelling cooking techniques (F1 score = 0.88) and utensils (F1 score = 0.90) within the instructions section. Finally, we determine the temporal sequence of relationships between ingredients, utensils and cooking techniques for modeling the instruction steps.

SequenceMatch: Imitation Learning for Autoregressive Sequence Modelling with Backtracking

In many domains, autoregressive models can attain high likelihood on the task of predicting the next observation. However, this maximum-likelihood (MLE) objective does not necessarily match a downstream use-case of autoregressively generating high-quality sequences. The MLE objective weights sequences proportionally to their frequency under the data distribution, with no guidance for the model's behaviour out of distribution (OOD): leading to compounding error during autoregressive generation. In order to address this compounding error problem, we formulate sequence generation as an imitation learning (IL) problem. This allows us to minimize a variety of divergences between the distribution of sequences generated by an autoregressive model and sequences from a dataset, including divergences with weight on OOD generated sequences. The IL framework also allows us to incorporate backtracking by introducing a backspace action into the generation process. This further mitigates the compounding error problem by allowing the model to revert a sampled token if it takes the sequence OOD. Our resulting method, SequenceMatch, can be implemented without adversarial training or major architectural changes. We identify the SequenceMatch-chi^2 divergence as a more suitable training objective for autoregressive models which are used for generation. We show that empirically, SequenceMatch training leads to improvements over MLE on text generation with language models.

Hydragen: High-Throughput LLM Inference with Shared Prefixes

Transformer-based large language models (LLMs) are now deployed to hundreds of millions of users. LLM inference is commonly performed on batches of sequences that share a prefix, such as few-shot examples or a chatbot system prompt. Decoding in this large-batch setting can be bottlenecked by the attention operation, which reads large key-value (KV) caches from memory and computes inefficient matrix-vector products for every sequence in the batch. In this work, we introduce Hydragen, a hardware-aware exact implementation of attention with shared prefixes. Hydragen computes attention over the shared prefix and unique suffixes separately. This decomposition enables efficient prefix attention by batching queries together across sequences, reducing redundant memory reads and enabling the use of hardware-friendly matrix multiplications. Our method can improve end-to-end LLM throughput by up to 32x against competitive baselines, with speedup growing with the batch size and shared prefix length. Hydragen also enables the use of very long shared contexts: with a high batch size, increasing the prefix length from 1K to 16K tokens decreases Hydragen throughput by less than 15%, while the throughput of baselines drops by over 90%. Hydragen generalizes beyond simple prefix-suffix decomposition and can be applied to tree-based prompt sharing patterns, allowing us to further reduce inference time on competitive programming problems by 55%.