GenAI4ELab/papercli-papers huggingface dataset:
Quadratic models for understanding catapult dynamics of neural networks
Authors: Libin Zhu; Chaoyue Liu; Adityanarayanan Radhakrishnan; Mikhail Belkin
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: While neural networks can be approximated by linear models as their width increases, certain properties of wide neural networks cannot be captured by linear models. In this work we show that recently proposed Neural Quadratic Models can exhibit the "catapult phase" Lewkowycz et al. (2020) that arises when training such models with large learning rates. We then empirically show that the behaviour of quadratic models parallels that of neural networks in generalization, especially in the catapult phase regime. Our analysis further demonstrates that quadratic models are an effective tool for analysis of neural networks.
Evaluating Representation Learning on the Protein Structure Universe
Authors: Arian Rokkum Jamasb; Alex Morehead; Chaitanya K. Joshi; Zuobai Zhang; Kieran Didi; Simon V Mathis; Charles Harris; Jian Tang; Jianlin Cheng; Pietro Lio; Tom Leon Blundell
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the quality of the learned structural representation and their usefulness in capturing functional relationships for downstream tasks. We find that: (1) large-scale pretraining on AlphaFold structures and auxiliary tasks consistently improve the performance of both rotation-invariant and equivariant GNNs, and (2) more expressive equivariant GNNs benefit from pretraining to a greater extent compared to invariant models.
We aim to establish a common ground for the machine learning and computational biology communities to rigorously compare and advance protein structure representation learning. Our open-source codebase reduces the barrier to entry for working with large protein structure datasets by providing: (1) storage-efficient dataloaders for large-scale structural databases including AlphaFoldDB and ESM Atlas, as well as (2) utilities for constructing new tasks from the entire PDB. ProteinWorkshop is available at: github.com/a-r-j/ProteinWorkshop.
T-MARS: Improving Visual Representations by Circumventing Text Feature Learning
Authors: Pratyush Maini; Sachin Goyal; Zachary Chase Lipton; J Zico Kolter; Aditi Raghunathan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Large web-crawled multimodal datasets have powered a slew of new methods for learning general-purpose visual representations, advancing the state of the art in computer vision and revolutionizing zero- and few-shot recognition. One crucial decision facing practitioners is how, if at all, to curate these ever-larger datasets. For example, the creators of the LAION-5B dataset chose to retain only image-caption pairs whose CLIP similarity score exceeded a designated threshold. In this paper, we propose a new state-of-the-art data filtering approach motivated by our observation that nearly $40\%$ of LAION's images contain text that overlaps significantly with the caption. Intuitively, such data could be wasteful as it incentivizes models to perform optical character recognition rather than learning visual features. However, naively removing all such data could also be wasteful, as it throws away images that contain visual features (in addition to overlapping text). Our simple and scalable approach, T-MARS (Text Masking and Re-Scoring), filters out only those pairs where the text dominates the remaining visual features---by first masking out the text and then filtering out those with a low CLIP similarity score of the masked image with original captions. Experimentally, T-MARS is the top ranked approach on Imagenet at ``medium scale'' of DataComp (a data filtering benchmark), and outperforms CLIP filtering by a margin of $6.5\%$ on ImageNet and $4.7\%$ on VTAB. Additionally, we show that the accuracy gains enjoyed by T-MARS linearly increase as data and compute are scaled exponentially.
Nougat: Neural Optical Understanding for Academic Documents
Authors: Lukas Blecher; Guillem Cucurull; Thomas Scialom; Robert Stojnic
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Scientific knowledge is predominantly stored in books and scientific journals, often in the form of PDFs. However, the PDF format leads to a loss of semantic information, particularly for mathematical expressions. We propose Nougat (Neural Optical Understanding for Academic Documents), a Visual Transformer model that performs an Optical Character Recognition (OCR) task for processing scientific documents into a markup language, and demonstrate the effectiveness of our model on a new dataset of scientific documents. The proposed approach offers a promising solution to enhance the accessibility of scientific knowledge in the digital age, by bridging the gap between human- readable documents and machine-readable text. We release the models and code to accelerate future work on scientific text recognition.
When can transformers reason with abstract symbols?
Authors: Enric Boix-Adserà; Omid Saremi; Emmanuel Abbe; Samy Bengio; Etai Littwin; Joshua M. Susskind
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: We investigate the capabilities of transformer models on relational reasoning tasks. In these tasks, models are trained on a set of strings encoding abstract relations, and are then tested out-of-distribution on data that contains symbols that did not appear in the training dataset. We prove that for any relational reasoning task in a large family of tasks, transformers learn the abstract relations and generalize to the test set when trained by gradient descent on sufficiently large quantities of training data. This is in contrast to classical fully-connected networks, which we prove fail to learn to reason. Our results inspire modifications of the transformer architecture that add only two trainable parameters per head, and that we empirically demonstrate improve data efficiency for learning to reason.
Towards Generative Abstract Reasoning: Completing Raven’s Progressive Matrix via Rule Abstraction and Selection
Authors: Fan Shi; Bin Li; Xiangyang Xue
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Endowing machines with abstract reasoning ability has been a long-term research topic in artificial intelligence. Raven's Progressive Matrix (RPM) is widely used to probe abstract visual reasoning in machine intelligence, where models will analyze the underlying rules and select one image from candidates to complete the image matrix. Participators of RPM tests can show powerful reasoning ability by inferring and combining attribute-changing rules and imagining the missing images at arbitrary positions of a matrix. However, existing solvers can hardly manifest such an ability in realistic RPM tests. In this paper, we propose a deep latent variable model for answer generation problems through Rule AbstractIon and SElection (RAISE). RAISE can encode image attributes into latent concepts and abstract atomic rules that act on the latent concepts. When generating answers, RAISE selects one atomic rule out of the global knowledge set for each latent concept to constitute the underlying rule of an RPM. In the experiments of bottom-right and arbitrary-position answer generation, RAISE outperforms the compared solvers in most configurations of realistic RPM datasets. In the odd-one-out task and two held-out configurations, RAISE can leverage acquired latent concepts and atomic rules to find the rule-breaking image in a matrix and handle problems with unseen combinations of rules and attributes.
A Characterization Theorem for Equivariant Networks with Point-wise Activations
Authors: Marco Pacini; Xiaowen Dong; Bruno Lepri; Gabriele Santin
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Equivariant neural networks have shown improved performance, expressiveness and sample complexity on symmetrical domains. 
But for some specific symmetries, representations, and choice of coordinates, the most common point-wise activations, such as ReLU, are not equivariant, hence they cannot be employed in the design of equivariant neural networks. 
The theorem we present in this paper describes all possibile combinations of representations, choice of coordinates and point-wise activations to obtain an equivariant layer, generalizing and strengthening existing characterizations.
Notable cases of practical relevance are discussed as corollaries. Indeed, we prove that rotation-equivariant networks can only be invariant, as it happens for any network which is equivariant with respect to connected compact groups. Then, we discuss implications of our findings when applied to important instances of equivariant networks. First, we completely characterize permutation equivariant networks such as Invariant Graph Networks with point-wise nonlinearities and their geometric counterparts, highlighting a plethora of models whose expressive power and performance are still unknown. 
Second, we show that feature spaces of disentangled steerable convolutional neural networks are trivial representations.
Think before you speak: Training Language Models With Pause Tokens
Authors: Sachin Goyal; Ziwei Ji; Ankit Singh Rawat; Aditya Krishna Menon; Sanjiv Kumar; Vaishnavh Nagarajan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Language models generate responses by producing a series of tokens in immediate succession: the $(K+1)^{\rm th}$ token is an outcome of manipulating $K$ hidden vectors per layer, one vector per preceding token. What if instead we were to let the model manipulate say, $K+10$ hidden vectors, before it outputs the $(K+1)^{\rm th}$ token? We operationalize this idea by performing
 training and inference on language models with a (learnable) $\textit{pause}$ token, a sequence of which is appended to the input prefix. We then delay extracting the model's outputs until the last pause token is seen, thereby allowing the model to process extra computation before committing to an answer. We empirically evaluate $\textit{pause-training}$ on decoder-only models of 1B and 130M parameters with causal pretraining on C4, and on downstream tasks covering reasoning, question-answering, general understanding and fact recall. Our main finding is that inference-time delays show gains when the model is both pre-trained and finetuned with delays. For the 1B model, we witness gains on 8 of 9 tasks, most prominently, a gain of $18\\%$ EM score on the QA task of SQuAD, $8\\%$ on CommonSenseQA and $1\\%$ accuracy on the reasoning task of GSM8k. Our work raises a range of conceptual and practical future research questions on making delayed next-token prediction a widely applicable new paradigm.
Talk like a Graph: Encoding Graphs for Large Language Models
Authors: Bahare Fatemi; Jonathan Halcrow; Bryan Perozzi
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Graphs are a powerful tool for representing and analyzing complex relationships in real-world applications such as social networks, recommender systems, and computational finance. Reasoning on graphs is essential for drawing inferences about the relationships between entities in a complex system, and to identify hidden patterns and trends. Despite the remarkable progress in automated reasoning with natural text, reasoning on graphs with large language models (LLMs) remains an understudied problem. In this work, we perform the first comprehensive study of encoding graph-structured data as text for consumption by LLMs. We show that LLM performance on graph reasoning tasks varies on three fundamental levels: (1) the graph encoding method, (2) the nature of the graph task itself, and (3) interestingly, the very structure of the graph considered. These novel results provide valuable insight on strategies for encoding graphs as text. Using these insights we illustrate how the correct choice of encoders can boost performance on graph reasoning tasks inside LLMs by 4.8% to 61.8%, depending on the task.
Post-hoc bias scoring is optimal for fair classification
Authors: Wenlong Chen; Yegor Klochkov; Yang Liu
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: We consider a binary classification problem under group fairness constraints, which can be one of Demographic Parity (DP), Equalized Opportunity (EOp), or Equalized Odds (EO). We propose an explicit characterization of Bayes optimal classifier under the fairness constraints, which turns out to be a simple modification rule of the unconstrained classifier. Namely, we introduce a novel instance-level measure of bias, which we call bias score, and the modification rule is a simple linear rule on top of the finite amount of bias scores. Based on this characterization, we develop a post-hoc approach that allows us to adapt to fairness constraints while maintaining high accuracy. In the case of DP and EOp constraints, the modification rule is thresholding a single bias score, while in the case of EO constraints we are required to fit a linear modification rule with 2 parameters. The method can also be applied for composite group-fairness criteria, such as ones involving several sensitive attributes. We achieve competitive or better performance compared to both in-processing and post-processing methods across three datasets: Adult, COMPAS, and CelebA. Unlike most post-processing methods, we do not require access to sensitive attributes during the inference time.
Sharpness-Aware Data Poisoning Attack
Authors: Pengfei He; Han Xu; Jie Ren; Yingqian Cui; Shenglai Zeng; Hui Liu; Charu C. Aggarwal; Jiliang Tang
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Recent research has highlighted the vulnerability of Deep Neural Networks (DNNs) against data poisoning attacks. These attacks aim to inject poisoning samples into the models' training dataset such that the trained models have inference failures. While previous studies have executed different types of attacks, one major challenge that greatly limits their effectiveness is the 
uncertainty of the re-training process after the injection of poisoning samples. It includes the uncertainty of training initialization, algorithm and model architecture. To address this challenge, we propose a new strategy called **Sharpness-Aware Data Poisoning Attack (SAPA)**. In particular, it leverages the concept of DNNs' loss landscape sharpness to optimize the poisoning effect on the (approximately) worst re-trained model. Extensive experiments demonstrate that SAPA offers a general and principled strategy that significantly enhances various types of poisoning attacks against various types of re-training uncertainty.
Privately Aligning Language Models with Reinforcement Learning
Authors: Fan Wu; Huseyin A Inan; Arturs Backurs; Varun Chandrasekaran; Janardhan Kulkarni; Robert Sim
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Positioned between pre-training and user deployment, aligning large language models (LLMs) through reinforcement learning (RL) has emerged as a prevailing strategy for training instruction following-models such as ChatGPT. In this work, we initiate the study of privacy-preserving alignment of LLMs through Differential Privacy (DP) in conjunction with RL. Following the influential work of Ziegler et al. (2020), we study two dominant paradigms: (i) alignment via RL without human in the loop (e.g., positive review generation) and (ii) alignment via RL from human feedback (RLHF) (e.g., summarization in a human-preferred way). We give a new DP framework to achieve alignment via RL, and prove its correctness. Our experimental results validate the effectiveness of our approach, offering competitive utility while ensuring strong privacy protections.
YaRN: Efficient Context Window Extension of Large Language Models
Authors: Bowen Peng; Jeffrey Quesnelle; Honglu Fan; Enrico Shippole
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Rotary Position Embeddings (RoPE) have been shown to effectively encode positional information in transformer-based language models. However, these models fail to generalize past the sequence length they were trained on. We present YaRN (Yet another RoPE extensioN method), a compute-efficient method to extend the context window of such models, requiring 10x less tokens and 2.5x less training steps than previous methods. Using YaRN, we show that LLaMA models can effectively utilize and extrapolate to context lengths much longer than their original pre-training would allow, while also surpassing previous the state-of-the-art at context window extension. In addition, we demonstrate that YaRN exhibits the capability to extrapolate beyond the limited context of a fine-tuning dataset. The models fine-tuned using YaRN has been made available and reproduced online up to 128k context length.
Accelerating Sinkhorn algorithm with sparse Newton iterations
Authors: Xun Tang; Michael Shavlovsky; Holakou Rahmanian; Elisa Tardini; Kiran Koshy Thekumparampil; Tesi Xiao; Lexing Ying
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Computing the optimal transport distance between statistical distributions is a fundamental task in machine learning. One remarkable recent advancement is entropic regularization and the Sinkhorn algorithm, which utilizes only matrix scaling and guarantees an approximated solution with near-linear runtime. Despite the success of the Sinkhorn algorithm, its runtime may still be slow due to the potentially large number of iterations needed for convergence. To achieve possibly super-exponential convergence, we introduce Sinkhorn-Newton-Sparse (SNS), an extension to the Sinkhorn algorithm, by introducing early stopping for the matrix scaling steps and a second stage featuring a Newton-type subroutine. Adopting the variational viewpoint that the Sinkhorn algorithm maximizes a concave Lyapunov potential, we offer the insight that the Hessian matrix of the potential function is approximately sparse. Sparsification of the Hessian results in a fast $O(n^2)$ per-iteration complexity, the same as the Sinkhorn algorithm.  In terms of total iteration count, we observe that the SNS algorithm converges orders of magnitude faster across a wide range of practical cases, including optimal transportation between empirical distributions and calculating the Wasserstein $W_1, W_2$ distance of discretized continuous densities. The empirical performance is corroborated by a rigorous bound on the approximate sparsity of the Hessian matrix.
Functional Interpolation for Relative Positions improves Long Context Transformers
Authors: Shanda Li; Chong You; Guru Guruganesh; Joshua Ainslie; Santiago Ontanon; Manzil Zaheer; Sumit Sanghai; Yiming Yang; Sanjiv Kumar; Srinadh Bhojanapalli
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Preventing the performance decay of Transformers on inputs longer than those used for training has been an important challenge in extending the context length of these models. Though the Transformer architecture has fundamentally no limits on the input sequence lengths it can process, the choice of position encoding used during training can limit the performance of these models on longer inputs. We propose a novel functional relative position encoding with progressive interpolation, FIRE, to improve Transformer generalization to longer contexts. We theoretically prove that this can represent some of the popular relative position encodings, such as T5's RPE, Alibi, and Kerple. We next empirically show that FIRE models have better generalization to longer contexts on both zero-shot language modeling and long text benchmarks.
Pre-training with Random Orthogonal Projection Image Modeling
Authors: Maryam Haghighat; Peyman Moghadam; Shaheer Mohamed; Piotr Koniusz
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Masked Image Modeling (MIM) is a powerful self-supervised strategy for visual pre-training without the use of labels. MIM applies random crops to input images, processes them with an encoder, and then recovers the masked inputs with a decoder, which encourages the network to capture and learn structural information about objects and scenes. The intermediate feature representations obtained from MIM are suitable for fine-tuning on downstream tasks. In this paper, we propose an Image Modeling framework based on random orthogonal projection instead of binary masking as in MIM. Our proposed Random Orthogonal Projection Image Modeling (ROPIM) reduces spatially-wise token information under guaranteed bound on the noise variance and can be considered as masking entire spatial image area under locally varying masking degrees. Since ROPIM uses a random subspace for the projection that realizes the masking step, the readily available complement of the subspace can be used during unmasking to promote recovery of removed information. In this paper, we show that using random orthogonal projection leads to superior performance compared to crop-based masking. We demonstrate state-of-the-art results on several popular benchmarks.
FeatUp: A Model-Agnostic Framework for Features at Any Resolution
Authors: Stephanie Fu; Mark Hamilton; Laura E. Brandt; Axel Feldmann; Zhoutong Zhang; William T. Freeman
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Deep features are a cornerstone of computer vision research, capturing image semantics and enabling the community to solve downstream tasks even in the zero- or few-shot regime. However, these features often lack the spatial resolution to directly perform dense prediction tasks like segmentation and depth prediction because models aggressively pool information over large areas. In this work, we introduce FeatUp, a task- and model-agnostic framework to restore lost spatial information in deep features. We introduce two variants of FeatUp: one that guides features with high-resolution signal in a single forward pass, and one that fits an implicit model to a single image to reconstruct features at any resolution. Both approaches use a multi-view consistency loss with deep analogies to NeRFs. Our features retain their original semantics and can be swapped into existing applications to yield resolution and performance gains even without re-training. We show that FeatUp significantly outperforms other feature upsampling and image super-resolution approaches in class activation map generation, transfer learning for segmentation and depth prediction, and end-to-end training for semantic segmentation.
Masked Autoencoders with Multi-Window Local-Global Attention Are Better Audio Learners
Authors: Sarthak Yadav; Sergios Theodoridis; Lars Kai Hansen; Zheng-Hua Tan
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: In this work, we propose a Multi-Window Masked Autoencoder (MW-MAE) fitted with a novel Multi-Window Multi-Head Attention (MW-MHA) module that facilitates the modelling of local-global interactions in every decoder transformer block through attention heads of several distinct local and global windows. Empirical results on ten downstream audio tasks show that MW-MAEs consistently outperform standard MAEs in overall performance and learn better general-purpose audio representations, along with demonstrating considerably better scaling characteristics. Investigating attention distances and entropies reveals that MW-MAE encoders learn heads with broader local and global attention. Analyzing attention head feature representations through Projection Weighted Canonical Correlation Analysis (PWCCA) shows that attention heads with the same window sizes across the decoder layers of the MW-MAE learn correlated feature representations which enables each block to independently capture local and global information, leading to a decoupled decoder feature hierarchy.