NeurIPS 2024 论文列表

Conference on Neural Information Processing Systems

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Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model

Yanpeng Ye, Jie Ren, Shaozhou Wang, Yuwei Wan, Imran Razzak, Bram Hoex, Haofen Wang, Tong Xie, Wenjie Zhang

展开摘要

Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges for efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques, integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated materials knowledge graphs.

Poster
UniAR: A Unified model for predicting human Attention and Responses on visual content

Peizhao Li, Junfeng He, Gang Li, Rachit Bhargava, Shaolei Shen, NACHIAPPAN VALLIAPPAN, Youwei Liang, Hongxiang Gu, Venky Ramachandran, Golnaz farhadi, Yang Li, Kai J Kohlhoff, Vidhya Navalpakkam

展开摘要

Progress in human behavior modeling involves understanding both implicit, early-stage perceptual behavior, such as human attention, and explicit, later-stage behavior, such as subjective preferences or likes. Yet most prior research has focused on modeling implicit and explicit human behavior in isolation; and often limited to a specific type of visual content. We propose UniAR -- a unified model of human attention and preference behavior across diverse visual content. UniAR leverages a multimodal transformer to predict subjective feedback, such as satisfaction or aesthetic quality, along with the underlying human attention or interaction heatmaps and viewing order. We train UniAR on diverse public datasets spanning natural images, webpages, and graphic designs, and achieve SOTA performance on multiple benchmarks across various image domains and behavior modeling tasks. Potential applications include providing instant feedback on the effectiveness of UIs/visual content, and enabling designers and content-creation models to optimize their creation for human-centric improvements.

Poster
AutoSurvey: Large Language Models Can Automatically Write Surveys

Yidong Wang, Qi Guo, Wenjin Yao, Hongbo Zhang, Xin Zhang, Zhen Wu, Meishan Zhang, Xinyu Dai, Min Zhang, Qingsong Wen, Wei Ye, Shikun Zhang, Yue Zhang

展开摘要

This paper introduces AutoSurvey, a speedy and well-organized methodology for automating the creation of comprehensive literature surveys in rapidly evolving fields like artificial intelligence. Traditional survey paper creation faces challenges due to the vast volume and complexity of information, prompting the need for efficient survey methods. While large language models (LLMs) offer promise in automating this process, challenges such as context window limitations, parametric knowledge constraints, and the lack of evaluation benchmarks remain. AutoSurvey addresses these challenges through a systematic approach that involves initial retrieval and outline generation, subsection drafting by specialized LLMs, integration and refinement, and rigorous evaluation and iteration. Our contributions include a comprehensive solution to the survey problem, a reliable evaluation method, and experimental validation demonstrating AutoSurvey's effectiveness.

Poster
Robust and Faster Zeroth-Order Minimax Optimization: Complexity and Applications

Weixin An, Yuanyuan Liu, Fanhua Shang, Hongying Liu

展开摘要

Many zeroth-order (ZO) optimization algorithms have been developed to solve nonconvex minimax problems in machine learning and computer vision areas. However, existing ZO minimax algorithms have high complexity and rely on some strict restrictive conditions for ZO estimations. To address these issues, we design a new unified ZO gradient descent extragradient ascent (ZO-GDEGA) algorithm, which reduces the overall complexity to $\mathcal{O}(d\epsilon^{-6})$ to find an $\epsilon$-stationary point of the function $\psi$ for nonconvex-concave (NC-C) problems, where $d$ is the variable dimension. To the best of our knowledge, ZO-GDEGA is the first ZO algorithm with complexity guarantees to solve stochastic NC-C problems. Moreover, ZO-GDEGA requires weaker conditions on the ZO estimations and achieves more robust theoretical results. As a by-product, ZO-GDEGA has advantages on the condition number for the NC-strongly concave case. Experimentally, ZO-GDEGA can generate more effective poisoning attack data with an average accuracy reduction of 5\%. The improved AUC performance also verifies the robustness of gradient estimations.

Poster
Designing Cell-Type-Specific Promoter Sequences Using Conservative Model-Based Optimization

Aniketh Janardhan Reddy, Xinyang Geng, Michael H Herschl, Sathvik Kolli, Aviral Kumar, Patrick D Hsu, Sergey Levine, Nilah M Ioannidis

展开摘要

Gene therapies have the potential to treat disease by delivering therapeutic genetic cargo to disease-associated cells. One limitation to their widespread use is the lack of short regulatory sequences, or promoters, that differentially induce the expression of delivered genetic cargo in target cells, minimizing side effects in other cell types. Such cell-type-specific promoters are difficult to discover using existing methods, requiring either manual curation or access to large datasets of promoter-driven expression from both targeted and untargeted cells. Model-based optimization (MBO) has emerged as an effective method to design biological sequences in an automated manner, and has recently been used in promoter design methods. However, these methods have only been tested using large training datasets that are expensive to collect, and focus on designing promoters for markedly different cell types, overlooking the complexities associated with designing promoters for closely related cell types that share similar regulatory features. Therefore, we introduce a comprehensive framework for utilizing MBO to design promoters in a data-efficient manner, with an emphasis on discovering promoters for similar cell types. We use conservative objective models (COMs) for MBO and highlight practical considerations such as best practices for improving sequence diversity, getting estimates of model uncertainty, and choosing the optimal set of sequences for experimental validation. Using three leukemia cell lines (Jurkat, K562, and THP1), we show that our approach discovers many novel cell-type-specific promoters after experimentally validating the designed sequences. For K562 cells, in particular, we discover a promoter that has 75.85\% higher cell-type-specificity than the best promoter from the initial dataset used to train our models. Our code and data will be available at https://github.com/young-geng/promoter_design.

Poster
Automating Dataset Updates Towards Reliable and Timely Evaluation of Large Language Models

Jiahao Ying, Yixin Cao, Yushi Bai, Qianru Sun, Bo Wang, Wei Tang, Zhaojun Ding, Yizhe Yang, Xuanjing Huang, Shuicheng YAN

展开摘要

Large language models (LLMs) have achieved impressive performance across various natural language benchmarks, prompting a continual need to curate more difficult datasets for larger LLMs, which is costly and time-consuming. In this paper, we propose to automate dataset updating and provide systematical analysis regarding its effectiveness in dealing with benchmark leakage issue, difficulty control, and stability. Thus, once current benchmark has been mastered or leaked, we can update it for timely and reliable evaluation. There are two updating strategies: 1) mimicking strategy to generate similar samples based on original data, preserving stylistic and contextual essence, and 2) extending strategy that further expands existing samples at varying cognitive levels by adapting Bloom’s taxonomy of educational objectives. Extensive experiments on updated MMLU and BIG-Bench demonstrate the stability of the proposed strategies and find that the mimicking strategy can effectively alleviate issues of overestimation from benchmark leakage. In cases where the efficient mimicking strategy fails, our extending strategy still shows promising results. Additionally, by controlling the difficulty, we can better discern the models’ performance and enable fine-grained analysis — neither too difficult nor too easy an exam can fairly judge students’ learning status. To the best of our knowledge, we are the first to automate updating benchmarks for reliable and timely evaluation. Our demo leaderboard can be found at https://yingjiahao14.github.io/Automating-DatasetUpdates/.

Poster
Understanding and Improving Training-free Loss-based Diffusion Guidance

Yifei Shen, Xinyang Jiang, Yifan Yang, Yezhen Wang, Dongqi Han, Dongsheng Li

展开摘要

Adding additional guidance to pretrained diffusion models has become an increasingly popular research area, with extensive applications in computer vision, reinforcement learning, and AI for science. Recently, several studies have proposed training-free loss-based guidance by using off-the-shelf networks pretrained on clean images. This approach enables zero-shot conditional generation for universal control formats, which appears to offer a free lunch in diffusion guidance. In this paper, we aim to develop a deeper understanding of training-free guidance, as well as overcome its limitations. We offer a theoretical analysis that supports training-free guidance from the perspective of optimization, distinguishing it from classifier-based (or classifier-free) guidance. To elucidate their drawbacks, we theoretically demonstrate that training-free guidance is more susceptible to misaligned gradients and exhibits slower convergence rates compared to classifier guidance. We then introduce a collection of techniques designed to overcome the limitations, accompanied by theoretical rationale and empirical evidence. Our experiments in image and motion generation confirm the efficacy of these techniques.

Poster
Spectral Learning of Shared Dynamics Between Generalized-Linear Processes

Lucine L Oganesian, Omid G. Sani, Maryam Shanechi

展开摘要

Generalized-linear dynamical models (GLDMs) remain a widely-used framework within neuroscience for modeling time-series data, such as neural spiking activity or categorical decision outcomes. Whereas the standard usage of GLDMs is to model a single data source, certain applications require jointly modeling two generalized-linear time-series sources while also dissociating their shared and private dynamics. Most existing GLDM variants and their associated learning algorithms do not support this capability. Here we address this challenge by developing a multi-step analytical subspace identification algorithm for learning a GLDM that explicitly models shared vs. private dynamics within two generalized-linear time-series. In simulations, we demonstrate our algorithm's ability to dissociate and model the dynamics within two time-series sources while being agnostic to their respective observation distributions. In neural data, we consider two specific applications of our algorithm for modeling discrete population spiking activity with respect to a secondary time-series. In both synthetic and real data, GLDMs learned with our algorithm more accurately decoded one time-series from the other using lower-dimensional latent states, as compared to models identified using existing GLDM learning algorithms.

Poster
Divergences between Language Models and Human Brains

Yuchen Zhou, Emmy Liu, Graham Neubig, Michael J. Tarr, Leila Wehbe

展开摘要

Do machines and humans process language in similar ways? Recent research has hinted at the affirmative, showing that human neural activity can be effectively predicted using the internal representations of language models (LMs). Although such results are thought to reflect shared computational principles between LMs and human brains, there are also clear differences in how LMs and humans represent and use language. In this work, we systematically explore the divergences between human and machine language processing by examining the differences between LM representations and human brain responses to language as measured by Magnetoencephalography (MEG) across two datasets in which subjects read and listened to narrative stories. Using an LLM-based data-driven approach, we identify two domains that LMs do not capture well: social/emotional intelligence and physical commonsense. We validate these findings with human behavioral experiments and hypothesize that the gap is due to insufficient representations of social/emotional and physical knowledge in LMs. Our results show that fine-tuning LMs on these domains can improve their alignment with human brain responses.

Poster
Identifying Spatio-Temporal Drivers of Extreme Events

Mohamad Hakam Shams Eddin, Juergen Gall

展开摘要

The spatio-temporal relations of impacts of extreme events and their drivers in climate data are not fully understood and there is a need of machine learning approaches to identify such spatio-temporal relations from data. The task, however, is very challenging since there are time delays between extremes and their drivers, and the spatial response of such drivers is inhomogeneous. In this work, we propose a first approach and benchmarks to tackle this challenge. Our approach is trained end-to-end to predict spatio-temporally extremes and spatio-temporally drivers in the physical input variables jointly. By enforcing the network to predict extremes from spatio-temporal binary masks of identified drivers, the network successfully identifies drivers that are correlated with extremes. We evaluate our approach on three newly created synthetic benchmarks, where two of them are based on remote sensing or reanalysis climate data, and on two real-world reanalysis datasets. The source code and datasets are publicly available at the project page https://hakamshams.github.io/IDE.

Poster
Pretraining with Random Noise for Fast and Robust Learning without Weight Transport

Jeonghwan Cheon, Sang Wan Lee, Se-Bum Paik

展开摘要

The brain prepares for learning even before interacting with the environment, by refining and optimizing its structures through spontaneous neural activity that resembles random noise. However, the mechanism of such a process has yet to be understood, and it is unclear whether this process can benefit the algorithm of machine learning. Here, we study this issue using a neural network with a feedback alignment algorithm, demonstrating that pretraining neural networks with random noise increases the learning efficiency as well as generalization abilities without weight transport. First, we found that random noise training modifies forward weights to match backward synaptic feedback, which is necessary for teaching errors by feedback alignment. As a result, a network with pre-aligned weights learns notably faster and reaches higher accuracy than a network without random noise training, even comparable to the backpropagation algorithm. We also found that the effective dimensionality of weights decreases in a network pretrained with random noise. This pre-regularization allows the network to learn simple solutions of a low rank, reducing the generalization error during subsequent training. This also enables the network to robustly generalize a novel, out-of-distribution dataset. Lastly, we confirmed that random noise pretraining reduces the amount of meta-loss, enhancing the network ability to adapt to various tasks. Overall, our results suggest that random noise training with feedback alignment offers a straightforward yet effective method of pretraining that facilitates quick and reliable learning without weight transport.

Poster
Spike-based Neuromorphic Model for Sound Source Localization

Dehao Zhang, Shuai Wang, Ammar Belatreche, Wenjie Wei, Yichen Xiao, Haorui Zheng, Zijian Zhou, Malu Zhang, Yang Yang

展开摘要

Biological systems possess remarkable sound source localization (SSL) capabilities that are critical for survival in complex environments. This ability arises from the collaboration between the auditory periphery, which encodes sound as precisely timed spikes, and the auditory cortex, which performs spike-based computations. Inspired by these biological mechanisms, we propose a novel neuromorphic SSL framework that integrates spike-based neural encoding and computation. The framework employs Resonate-and-Fire (RF) neurons with a phase-locking coding (RF-PLC) method to achieve energy-efficient audio processing. The RF-PLC method leverages the resonance properties of RF neurons to efficiently convert audio signals to time-frequency representation and encode interaural time difference (ITD) cues into discriminative spike patterns. In addition, biological adaptations like frequency band selectivity and short-term memory effectively filter out many environmental noises, enhancing SSL capabilities in real-world settings. Inspired by these adaptations, we propose a spike-driven multi-auditory attention (MAA) module that significantly improves both the accuracy and robustness of the proposed SSL framework. Extensive experimentation demonstrates that our SSL framework achieves state-of-the-art accuracy in SSL tasks. Furthermore, it shows exceptional noise robustness and maintains high accuracy even at very low signal-to-noise ratios. By mimicking biological hearing, this neuromorphic approach contributes to the development of high-performance and explainable artificial intelligence systems capable of superior performance in real-world environments.

Poster
Spiking Neural Network as Adaptive Event Stream Slicer

Jiahang Cao, Mingyuan Sun, Ziqing Wang, Hao Cheng, Qiang Zhang, shibo zhou, Renjing Xu

展开摘要

Event-based cameras are attracting significant interest as they provide rich edge information, high dynamic range, and high temporal resolution. Many state-of-the-art event-based algorithms rely on splitting the events into fixed groups, resulting in the omission of crucial temporal information, particularly when dealing with diverse motion scenarios (e.g., high/low speed). In this work, we propose SpikeSlicer, a novel-designed event processing framework capable of splitting events stream adaptively. SpikeSlicer utilizes a low-energy spiking neural network (SNN) to trigger event slicing. To guide the SNN to fire spikes at optimal time steps, we propose the Spiking Position-aware Loss (SPA-Loss) to modulate the neuron's state. Additionally, we develop a Feedback-Update training strategy that refines the slicing decisions using feedback from the downstream artificial neural network (ANN). Extensive experiments demonstrate that our method yields significant performance improvements in event-based object tracking and recognition. Notably, SpikeSlicer provides a brand-new SNN-ANN cooperation paradigm, where the SNN acts as an efficient, low-energy data processor to assist the ANN in improving downstream performance, injecting new perspectives and potential avenues of exploration.

Poster
GV-Rep: A Large-Scale Dataset for Genetic Variant Representation Learning

Zehui Li, Vallijah Subasri, Guy-Bart Stan, Yiren Zhao, Bo Wang

展开摘要

Genetic variants (GVs) are defined as differences in the DNA sequences among individuals and play a crucial role in diagnosing and treating genetic diseases. The rapid decrease in next generation sequencing cost, analogous to Moore’s Law, has led to an exponential increase in the availability of patient-level GV data. This growth poses a challenge for clinicians who must efficiently prioritize patient-specific GVs and integrate them with existing genomic databases to inform patient management. To addressing the interpretation of GVs, genomic foundation models (GFMs) have emerged. However, these models lack standardized performance assessments, leading to considerable variability in model evaluations. This poses the question: *How effectively do deep learning methods classify unknown GVs and align them with clinically-verified GVs?* We argue that representation learning, which transforms raw data into meaningful feature spaces, is an effective approach for addressing both indexing and classification challenges. We introduce a large-scale Genetic Variant dataset, named $\textsf{GV-Rep}$, featuring variable-length contexts and detailed annotations, designed for deep learning models to learn GV representations across various traits, diseases, tissue types, and experimental contexts. Our contributions are three-fold: (i) $\textbf{Construction}$ of a comprehensive dataset with 7 million records, each labeled with characteristics of the corresponding variants, alongside additional data from 17,548 gene knockout tests across 1,107 cell types, 1,808 variant combinations, and 156 unique clinically-verified GVs from real-world patients. (ii) $\textbf{Analysis}$ of the structure and properties of the dataset. (iii) $\textbf{Experimentation}$ of the dataset with pre-trained genomic foundation models (GFMs). The results highlight a significant disparity between the current capabilities of GFMs and the accurate representation of GVs. We hope this dataset will advance genomic deep learning to bridge this gap.

Poster
Inferring stochastic low-rank recurrent neural networks from neural data

Matthijs Pals, A Erdem Sağtekin, Felix C Pei, Manuel Gloeckler, Jakob H. Macke

展开摘要

A central aim in computational neuroscience is to relate the activity of large populations of neurons to an underlying dynamical system. Models of these neural dynamics should ideally be both interpretable and fit the observed data well. Low-rank recurrent neural networks (RNNs) exhibit such interpretability by having tractable dynamics. However, it is unclear how to best fit low-rank RNNs to data consisting of noisy observations of an underlying stochastic system. Here, we propose to fit stochastic low-rank RNNs with variational sequential Monte Carlo methods. We validate our method on several datasets consisting of both continuous and spiking neural data, where we obtain lower dimensional latent dynamics than current state of the art methods. Additionally, for low-rank models with piecewise linear nonlinearities, we show how to efficiently identify all fixed points in polynomial rather than exponential cost in the number of units, making analysis of the inferred dynamics tractable for large RNNs. Our method both elucidates the dynamical systems underlying experimental recordings and provides a generative model whose trajectories match observed variability.

Poster
GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts

Deyu Zou, Shikun Liu, Siqi Miao, Victor Fung, Shiyu Chang, Pan Li

展开摘要

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. Yet, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications. To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts. Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

Poster
Bias Amplification in Language Model Evolution: An Iterated Learning Perspective

Yi Ren, Shangmin Guo, Linlu Qiu, bailin wang, Danica J. Sutherland

展开摘要

With the widespread adoption of Large Language Models (LLMs), the prevalence of iterative interactions among these models is anticipated to increase. Notably, recent advancements in multi-round on-policy self-improving methods allow LLMs to generate new examples for training subsequent models. At the same time, multi-agent LLM systems, involving automated interactions among agents, are also increasing in prominence. Thus, in both short and long terms, LLMs may actively engage in an evolutionary process. We draw parallels between the behavior of LLMs and the evolution of human culture, as the latter has been extensively studied by cognitive scientists for decades. Our approach involves leveraging Iterated Learning (IL), a Bayesian framework that elucidates how subtle biases are magnified during human cultural evolution, to explain some behaviors of LLMs. This paper outlines key characteristics of agents' behavior in the Bayesian-IL framework, including predictions that are supported by experimental verification with various LLMs. This theoretical framework could help to more effectively predict and guide the evolution of LLMs in desired directions.

Poster
A Unifying Normative Framework of Decision Confidence

Amelia Johnson, Michael A Buice, Koosha Khalvati

展开摘要

Self-assessment of one’s choices, i.e., confidence, is the topic of many decision neuroscience studies. Computational models of confidence, however, are limited to specific scenarios such as between choices with the same value. Here we present a normative framework for modeling decision confidence that is generalizable to various tasks and experimental setups. We further drive the implications of our model from both theoretical and experimental points of view. Specifically, we show that our model maps to the planning as an inference framework where the objective function is maximizing the gained reward and information entropy of the policy. Moreover, we validate our model on two different psychophysics experiments and show its superiority over other approaches in explaining subjects' confidence reports.

Poster
Towards Accurate and Fair Cognitive Diagnosis via Monotonic Data Augmentation

Zheng Zhang, Wei Song, Qi Liu, Qingyang Mao, Yiyan Wang, Weibo Gao, Zhenya Huang, Shijin Wang, Enhong Chen

展开摘要

Intelligent education stands as a prominent application of machine learning. Within this domain, cognitive diagnosis (CD) is a key research focus that aims to diagnose students' proficiency levels in specific knowledge concepts. As a crucial task within the field of education, cognitive diagnosis encompasses two fundamental requirements: accuracy and fairness. Existing studies have achieved significant success by primarily utilizing observed historical logs of student-exercise interactions. However, real-world scenarios often present a challenge, where a substantial number of students engage with a limited number of exercises. This data sparsity issue can lead to both inaccurate and unfair diagnoses. To this end, we introduce a monotonic data augmentation framework, CMCD, to tackle the data sparsity issue and thereby achieve accurate and fair CD results. Specifically, CMCD integrates the monotonicity assumption, a fundamental educational principle in CD, to establish two constraints for data augmentation. These constraints are general and can be applied to the majority of CD backbones. Furthermore, we provide theoretical analysis to guarantee the accuracy and convergence speed of CMCD. Finally, extensive experiments on real-world datasets showcase the efficacy of our framework in addressing the data sparsity issue with accurate and fair CD results.

Poster
NeuMA: Neural Material Adaptor for Visual Grounding of Intrinsic Dynamics

Junyi Cao, Shanyan Guan, Yanhao Ge, Wei Li, Xiaokang Yang, Chao Ma

展开摘要

While humans effortlessly discern intrinsic dynamics and adapt to new scenarios, modern AI systems often struggle. Current methods for visual grounding of dynamics either use pure neural-network-based simulators (black box), which may violate physical laws, or traditional physical simulators (white box), which rely on expert-defined equations that may not fully capture actual dynamics. We propose the Neural Material Adaptor (NeuMA), which integrates existing physical laws with learned corrections, facilitating accurate learning of actual dynamics while maintaining the generalizability and interpretability of physical priors. Additionally, we propose Particle-GS, a particle-driven 3D Gaussian Splatting variant that bridges simulation and observed images, allowing back-propagate image gradients to optimize the simulator. Comprehensive experiments on various dynamics in terms of grounded particle accuracy, dynamic rendering quality, and generalization ability demonstrate that NeuMA can accurately capture intrinsic dynamics. Project Page: https://xjay18.github.io/projects/neuma.html.

Poster