GenAI4ELab/papercli-papers huggingface dataset:
Achieving Sample and Computational Efficient Reinforcement Learning by Action Space Reduction via Grouping
Authors: Yining Li; Peizhong Ju; Ness Shroff
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Reinforcement learning often needs to deal with the exponential growth of states and actions when exploring optimal control in high-dimensional spaces (often known as the curse of dimensionality). In this work, we address this issue by learning the inherent structure of action-wise similar MDP to appropriately balance the performance degradation versus sample/computational complexity.  In particular, we partition the action spaces into multiple groups based on the similarity in transition distribution and reward function, and build a linear decomposition model to capture the difference between the intra-group transition kernel and the intra-group rewards. Both our theoretical analysis and experiments reveal a *surprising and counter-intuitive result*: while a more refined grouping strategy can reduce the approximation error caused by treating actions in the same group as identical, it also leads to increased estimation error when the size of samples or the computation resources is limited. This finding highlights the grouping strategy as a new degree of freedom that can be optimized to minimize the overall performance loss. To address this issue, we formulate a general optimization problem for determining the optimal grouping strategy, which strikes a balance between performance loss and sample/computational complexity. We further propose a computationally efficient method for selecting a nearly-optimal grouping strategy, which maintains its computational complexity independent of the size of the action space.
Learning Hierarchical Polynomials with Three-Layer Neural Networks
Authors: Zihao Wang; Eshaan Nichani; Jason D. Lee
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form $h = g \circ p$ where $p : \mathbb{R}^d \rightarrow \mathbb{R}$ is a degree $k$ polynomial and $g: \mathbb{R} \rightarrow \mathbb{R}$ is a degree $q$ polynomial. This function class generalizes the single-index model, which corresponds to $k=1$, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree $k$ polynomials $p$, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target $h$ up to vanishing test error in $\widetilde O(d^k)$ samples and polynomial time. This is a strict improvement over kernel methods, which require $\widetilde \Theta(d^{kq})$ samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of $p$ being a quadratic. When $p$ is indeed a quadratic, we achieve the information-theoretically optimal sample complexity $\widetilde O(d^2)$, which is an improvement over prior work (Nichani et al., 2023) requiring a sample size of $\widetilde\Theta(d^4)$. Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature $p$ with $\widetilde O(d^k)$ samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.
On Bias-Variance Alignment in Deep Models
Authors: Lin Chen; Michal Lukasik; Wittawat Jitkrittum; Chong You; Sanjiv Kumar
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Classical wisdom in machine learning holds that the generalization error can be decomposed into bias and variance, and these two terms exhibit a \emph{trade-off}. However, in this paper, we show that for an ensemble of deep learning based classification models, bias and variance are \emph{aligned} at a sample level, where squared bias is approximately \emph{equal} to variance for correctly classified sample points. We present empirical evidence confirming this phenomenon in a variety of deep learning models and datasets. Moreover, we study this phenomenon from two theoretical perspectives: calibration and neural collapse. We first show theoretically that under the assumption that the models are well calibrated, we can observe the bias-variance alignment. Second, starting from the picture provided by the neural collapse theory, we show an approximate correlation between bias and variance.
Learning Grounded Action Abstractions from Language
Authors: Lionel Wong; Jiayuan Mao; Pratyusha Sharma; Zachary S Siegel; Jiahai Feng; Noa Korneev; Joshua B. Tenenbaum; Jacob Andreas
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Effective planning in the real world requires not only world knowledge, but the ability to leverage that knowledge to build the right representation of the task at hand. Decades of hierarchical planning techniques have used domain-specific temporal action abstractions to support efficient and accurate planning, almost always relying on human priors and domain knowledge to decompose hard tasks into smaller subproblems appropriate for a goal or set of goals. This paper describes Ada (Action Domain Acquisition), a framework for automatically constructing task-specific planning representations using task-general background knowledge from language models (LMs). Starting with a general-purpose hierarchical planner and a low-level goal-conditioned policy, Ada interactively learns a library of planner-compatible high-level action abstractions and low-level controllers adapted to a particular domain of planning tasks. On two language-guided interactive planning benchmarks (Mini Minecraft and ALFRED Household Tasks), Ada strongly outperforms other approaches that use LMs for sequential decision-making, offering more accurate plans and better generalization to complex tasks.
Pre-training Sequence, Structure, and Surface Features for Comprehensive Protein Representation Learning
Authors: Youhan Lee; Hasun Yu; Jaemyung Lee; Jaehoon Kim
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Proteins can be represented in various ways, including their sequences, 3D structures, and surfaces. While recent studies have successfully employed sequence- or structure-based representations to address multiple tasks in protein science, there has been significant oversight in incorporating protein surface information, a critical factor for protein function. In this paper, we present a pre-training strategy that incorporates information from protein sequences, 3D structures, and surfaces to improve protein representation learning. Specifically, we utilize Implicit Neural Representations (INRs) for learning surface characteristics, and name it ProteinINR. We confirm that ProteinINR successfully reconstructs protein surfaces, and integrate this surface learning into the existing pre-training strategy of sequences and structures. Our results demonstrate that our approach can enhance performance in various downstream tasks, thereby underscoring the importance of including surface attributes in protein representation learning. These findings underline the importance of understanding protein surfaces for generating effective protein representations.
A unique M-pattern for micro-expression spotting in long videos
Authors: Jinxuan Wang; Shiting Xu; Tong Zhang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Micro-expression spotting (MES) is challenging since the small magnitude of micro-expression (ME) makes them susceptible to global movements like head rotation. However, the unique movement pattern and inherent characteristics of ME allow them to be distinguished from other movements. Existing MES methods based on fixed reference frame degrade optical flow accuracy and are overly dependent on facial alignment. In this paper, we propose a skip-$k$-frame block-wise main directional mean optical flow (MDMO) feature for MES based on unfixed reference frame. By employing skip-$k$-frame strategy, we substantiate the existence of a distinct and exclusive movement pattern in ME, called M-pattern due to its feature curve resembling the letter `M'. Based on M-pattern and characteristics of ME, we then provide a novel spotting rules to precisely locate ME intervals. Block-wise MDMO feature is capable of removing global movements without compromising complete ME movements in the early feature extraction stage. Besides, A novel pixelmatch-based facial alignment algorithm with dynamic update of reference frame is proposed to better align facial images and reduce jitter between frames. Experimental results on CAS(ME)$^2$, SAMM-LV and CASME II validate the proposed methods are superior to the state-of-the-art methods.
MathVista: Evaluating Mathematical Reasoning of Foundation Models in Visual Contexts
Authors: Pan Lu; Hritik Bansal; Tony Xia; Jiacheng Liu; Chunyuan Li; Hannaneh Hajishirzi; Hao Cheng; Kai-Wei Chang; Michel Galley; Jianfeng Gao
Venue: ICLR 2024 (ICLR 2024 oral)

Abstract: Large Language Models (LLMs) and Large Multimodal Models (LMMs) exhibit impressive problem-solving skills in many tasks and domains, but their ability in mathematical reasoning in visual contexts has not been systematically studied. To bridge this gap, we present MathVista, a benchmark designed to combine challenges from diverse mathematical and visual tasks. It consists of 6,141 examples, derived from 28 existing multimodal datasets involving mathematics and 3 newly created datasets (i.e., IQTest, FunctionQA, and PaperQA). Completing these tasks requires fine-grained, deep visual understanding and compositional reasoning, which all state-of-the-art foundation models find challenging. With MathVista, we have conducted a comprehensive, quantitative evaluation of 12 prominent foundation models. The best-performing GPT-4V model achieves an overall accuracy of 49.9%, substantially outperforming Bard, the second-best performer, by 15.1%. Our in-depth analysis reveals that the superiority of GPT-4V is mainly attributed to its enhanced visual perception and mathematical reasoning. However, GPT-4V still falls short of human performance by 10.4%, as it often struggles to understand complex figures and perform rigorous reasoning. This significant gap underscores the critical role that MathVista will play in the development of general-purpose AI agents capable of tackling mathematically intensive and visually rich real-world tasks. We further explore the new ability of self-verification, the application of self-consistency, and the interactive chatbot capabilities of GPT-4V, highlighting its promising potential for future research. The project is available at https://mathvista.github.io/.
BayesDiff: Estimating Pixel-wise Uncertainty in Diffusion via Bayesian Inference
Authors: Siqi Kou; Lei Gan; Dequan Wang; Chongxuan Li; Zhijie Deng
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Diffusion models have impressive image generation capability, but low-quality generations still exist, and their identification remains challenging due to the lack of a proper sample-wise metric. To address this, we propose BayesDiff, a pixel-wise uncertainty estimator for generations from diffusion models based on Bayesian inference. In particular, we derive a novel uncertainty iteration principle to characterize the uncertainty dynamics in diffusion, and leverage the last-layer Laplace approximation for efficient Bayesian inference. The estimated pixel-wise uncertainty can not only be aggregated into a sample-wise metric to filter out low-fidelity images but also aids in augmenting successful generations and rectifying artifacts in failed generations in text-to-image tasks. Extensive experiments demonstrate the efficacy of BayesDiff and its promise for practical applications.
$\mathbb{D}^2$ Pruning: Message Passing for Balancing Diversity & Difficulty in Data Pruning
Authors: Adyasha Maharana; Prateek Yadav; Mohit Bansal
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: In recent years, data quality has emerged as an important factor for training massive models. Analytical theories suggest that higher-quality data can lead to lower test errors in models trained on a fixed data budget. Moreover, a model can be trained on a lower compute budget without compromising performance if a dataset can be stripped of its redundancies. Coreset selection (or data pruning) seeks to select a subset of the training data so as to maximize the performance of models trained on this subset, also referred to as coreset. There are two dominant approaches: (1) geometry-based data selection for maximizing *data diversity* in the coreset, and (2) functions that assign *difficulty scores* to samples based on training dynamics. Optimizing for data diversity leads to a coreset that is biased towards easier samples, whereas, selection by difficulty ranking omits easy samples that are necessary for the training of deep learning models. This demonstrates that data diversity and importance scores are two complementary factors that need to be jointly considered during coreset selection. In this work, we represent a dataset as an undirected graph and propose a novel pruning algorithm, $\mathbb{D}^2$ Pruning, that uses message passing over this dataset graph for coreset selection. $\mathbb{D}^2$ Pruning updates the difficulty scores of each example by incorporating the difficulty of its neighboring examples in the dataset graph. Then, these updated difficulty scores direct a graph-based sampling method to select a coreset that encapsulates both diverse and difficult regions of the dataset space. We evaluate supervised and self-supervised versions of our method on various vision and NLP datasets. Results show that $\mathbb{D}^2$ Pruning improves coreset selection over previous state-of-the-art methods at low-to-medium pruning rates. Additionally, we find that using $\mathbb{D}^2$ Pruning for filtering large multimodal datasets leads to increased diversity in the dataset and improved generalization of pretrained models. Our work shows that $\mathbb{D}^2$ Pruning is a versatile framework for understanding and processing datasets.
GraphCare: Enhancing Healthcare Predictions with Personalized Knowledge Graphs
Authors: Pengcheng Jiang; Cao Xiao; Adam Richard Cross; Jimeng Sun
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Clinical predictive models often rely on patients’ electronic health records (EHR), but integrating medical knowledge to enhance predictions and decision-making is challenging. This is because personalized predictions require personalized knowledge
graphs (KGs), which are difficult to generate from patient EHR data. To address this, we propose GraphCare, an open-world framework that uses external KGs to improve EHR-based predictions. Our method extracts knowledge from large language models (LLMs) and external biomedical KGs to build patient-specific KGs, which are then used to train our proposed Bi-attention AugmenTed
(BAT) graph neural network (GNN) for healthcare predictions. On two public datasets, MIMIC-III and MIMIC-IV, GraphCare surpasses baselines in four vital healthcare prediction tasks: mortality, readmission, length of stay (LOS), and drug recommendation. On MIMIC-III, it boosts AUROC by 17.6% and 6.6% for mortality and readmission, and F1-score by 7.9% and 10.8% for LOS and drug recommendation, respectively. Notably, GraphCare demonstrates a substantial edge in scenarios with limited data availability. Our findings highlight the potential of using external KGs in healthcare prediction tasks and demonstrate the promise of GraphCare in generating personalized KGs for promoting personalized medicine.
The Human-AI Substitution game: active learning from a strategic labeler
Authors: Tom Yan; Chicheng Zhang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: The standard active learning setting assumes a willing labeler, who provides labels on informative examples to speed up learning. However, if the labeler wishes to be compensated for as many labels as possible before learning finishes, the labeler may benefit from actually slowing down learning. This incentive arises for instance if the labeler is to be replaced by the ML model once it is trained. In this paper, we initiate the study of learning from a strategic labeler, who may abstain from labeling to slow down learning. We first prove that strategic abstention can prolong learning, and propose a novel complexity measure and representation to analyze the query complexity of the learning game. Next, we develop a near-optimal deterministic algorithm, prove its robustness to strategic labeling, and contrast it with other active learning algorithms. We also analyze extensions that encompass more general learning goals and labeler assumptions. Finally, we characterize the query cost of multi-task active learning, with and without abstention. Our first exploration of strategic labeling aims to consolidate our theoretical understanding of the \emph{imitative} nature of ML in human-AI interaction.
Deep Confident Steps to New Pockets: Strategies for Docking Generalization
Authors: Gabriele Corso; Arthur Deng; Nicholas Polizzi; Regina Barzilay; Tommi S. Jaakkola
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we show that existing machine learning-based docking models have very weak generalization abilities. We carefully analyze the scaling laws of ML-based docking and show that, by scaling data and model size, as well as integrating synthetic data strategies, we are able to significantly increase the generalization capacity and set new state-of-the-art performance across benchmarks.  Further, we propose Confidence Bootstrapping, a new training paradigm that solely relies on the interaction between diffusion and confidence models and exploits the multi-resolution generation process of diffusion models. We demonstrate that Confidence Bootstrapping significantly improves the ability of ML-based docking methods to dock to unseen protein classes, edging closer to accurate and generalizable blind docking methods.
Skeleton-of-Thought: Prompting LLMs for Efficient Parallel Generation
Authors: Xuefei Ning; Zinan Lin; Zixuan Zhou; Zifu Wang; Huazhong Yang; Yu Wang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: This work aims at decreasing the end-to-end generation latency of large language models (LLMs). One of the major causes of the high generation latency is the sequential decoding approach adopted by almost all state-of-the-art LLMs. In this work, motivated by the thinking and writing process of humans, we propose Skeleton-of-Thought (SoT), which first guides LLMs to generate the skeleton of the answer, and then conducts parallel API calls or batched decoding to complete the contents of each skeleton point in parallel. Not only does SoT provide considerable speed-ups across 12 LLMs, but it can also potentially improve the answer quality on several question categories. SoT is an initial attempt at data-centric optimization for inference efficiency, and showcases the potential of eliciting high-quality answers by explicitly planning the answer structure in language.
Language Model Beats Diffusion - Tokenizer is key to visual generation
Authors: Lijun Yu; Jose Lezama; Nitesh Bharadwaj Gundavarapu; Luca Versari; Kihyuk Sohn; David Minnen; Yong Cheng; Agrim Gupta; Xiuye Gu; Alexander G Hauptmann; Boqing Gong; Ming-Hsuan Yang; Irfan Essa; David A Ross; Lu Jiang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: While Large Language Models (LLMs) are the dominant models for generative tasks in language, they do not perform as well as diffusion models on image and video generation. To effectively use LLMs for visual generation, one crucial component is the visual tokenizer that maps pixel-space inputs to discrete tokens appropriate for LLM learning. In this paper, we introduce \modelname{}, a video tokenizer designed to generate concise and expressive tokens for both videos and images using a common token vocabulary. Equipped with this new tokenizer, we show that LLMs outperform diffusion models on standard image and video generation benchmarks including ImageNet and Kinetics. In addition, we demonstrate that our tokenizer surpasses the previously top-performing video tokenizer on two more tasks: (1) video compression comparable to the next-generation video codec (VCC) according to human evaluations, and (2) learning effective representations for action recognition tasks.
SEGNO: Generalizing Equivariant Graph Neural Networks with Physical Inductive Biases
Authors: Yang Liu; Jiashun Cheng; Haihong Zhao; Tingyang Xu; Peilin Zhao; Fugee Tsung; Jia Li; Yu Rong
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.
A Sublinear Adversarial Training Algorithm
Authors: Yeqi Gao; Lianke Qin; Zhao Song; Yitan Wang
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Adversarial training is a widely used strategy for making neural networks resistant to adversarial perturbations. For a neural network of width $m$, $n$ input training data in $d$ dimension, it takes $\Omega(mnd)$ time cost per training iteration for the forward and backward computation. In this paper we analyze the convergence guarantee of adversarial training procedure on a two-layer neural network with shifted ReLU activation, and shows that only $o(m)$ neurons will be activated for each input data per iteration. Furthermore, we develop an algorithm for adversarial training with time cost $o(m n d)$ per iteration by applying half-space reporting data structure.