DeepNLP/ICML-2024-Accepted-Papers huggingface dataset:
Understanding Stochastic Natural Gradient Variational Inference
Authors: Kaiwen Wu, Jacob R. Gardner

Stochastic natural gradient variational inference (NGVI) is a popular posterior inference method with applications in various probabilistic models. Despite its wide usage, little is known about the non-asymptotic convergence rate in the stochastic setting. We aim to lessen this gap and provide a better understanding. For conjugate likelihoods, we prove the first $\mathcal{O}(\frac{1}{T})$ non-asymptotic convergence rate of stochastic NGVI. The complexity is no worse than stochastic gradient descent (a.k.a. black-box variational inference) and the rate likely has better constant dependency that leads to faster convergence in practice. For non-conjugate likelihoods, we show that stochastic NGVI with the canonical parameterization implicitly optimizes a non-convex objective. Thus, a global convergence rate of $\mathcal{O}(\frac{1}{T})$ is unlikely without some significant new understanding of optimizing the ELBO using natural gradients.
FAFE: Immune Complex Modeling with Geodesic Distance Loss on Noisy Group Frames
Authors: Ruidong Wu, Ruihan Guo, Rui Wang, Shitong Luo, Yue Xu, Jiahan Li, Jianzhu Ma, Qiang Liu, Yunan Luo, Jian Peng

Despite the striking success of general protein folding models such as AlphaFold2 (AF2), the accurate computational modeling of antibody-antigen complexes remains a challenging task. In this paper, we first analyze AF2’s primary loss function, known as the Frame Aligned Point Error (FAPE), and raise a previously overlooked issue that FAPE tends to face gradient vanishing problem on high-rotational-error targets. To address this fundamental limitation, we propose a novel geodesic loss called Frame Aligned Frame Error (FAFE, denoted as F2E to distinguish from FAPE), which enables the model to better optimize both the rotational and translational errors between two frames. We then prove that F2E can be reformulated as a group-aware geodesic loss, which translates the optimization of the residue-to-residue error to optimizing group-to-group geodesic frame distance. By fine-tuning AF2 with our proposed new loss function, we attain a correct rate of 52.3% (DockQ $>$ 0.23) on an evaluation set and 43.8% correct rate on a subset with low homology, with improvement over AF2 by 182% and 100% respectively.
A Resilient and Accessible Distribution-Preserving Watermark for Large Language Models
Authors: Yihan Wu, Zhengmian Hu, Junfeng Guo, Hongyang Zhang, Heng Huang

Watermarking techniques offer a promising way to identify machine-generated content via embedding covert information into the contents generated from language models. A challenge in the domain lies in preserving the distribution of original generated content after watermarking. Our research extends and improves upon existing watermarking framework, placing emphasis on the importance of a Distribution-Preserving (DiP) watermark. Contrary to the current strategies, our proposed DiPmark simultaneously preserves the original token distribution during watermarking (distribution-preserving), is detectable without access to the language model API and prompts (accessible), and is provably robust to moderate changes of tokens (resilient). DiPmark operates by selecting a random set of tokens prior to the generation of a word, then modifying the token distribution through a distribution-preserving reweight function to enhance the probability of these selected tokens during the sampling process. Extensive empirical evaluation on various language models and tasks demonstrates our approach’s distribution-preserving property, accessibility, and resilience, making it a effective solution for watermarking tasks that demand impeccable quality preservation.
Uniform Memory Retrieval with Larger Capacity for Modern Hopfield Models
Authors: Dennis Wu, Jerry Yao-Chieh Hu, Teng-Yun Hsiao, Han Liu

We propose a two-stage optimization formulation for the memory retrieval dynamics of modern Hopfield models, termed $\mathtt{U\text{-}Hop}$. Our key contribution is a learnable feature map $\Phi$ which transforms the Hopfield energy function into a kernel space. This transformation ensures convergence between the local minima of energy and the fixed points of retrieval dynamics within the kernel space. Consequently, the kernel norm induced by $\Phi$ serves as a novel similarity measure. It utilizes the stored memory patterns as learning data to enhance memory capacity across all modern Hopfield models. Specifically, we accomplish this by constructing a separation loss $\mathcal{L}_\Phi$ that separates the local minima of kernelized energy by separating stored memory patterns in kernel space. Methodologically, $\mathtt{U\text{-}Hop}$ memory retrieval process consists of: (Stage I:) minimizing separation loss for a more uniformed memory (local minimum) distribution, followed by (Stage II:) standard Hopfield energy minimization for memory retrieval. This results in significant reduction of possible meta-stable states in the Hopfield energy function, thus preventing memory confusion. Empirically, with real-world datasets, we demonstrate that $\mathtt{U\text{-}Hop}$ outperforms all existing modern Hopfield models and SOTA similarity measures, achieving a substantial margin in both associative memory retrieval and deep learning tasks. Code is available at GitHub; future updates are on arXiv.
Planning, Fast and Slow: Online Reinforcement Learning with Action-Free Offline Data via Multiscale Planners
Authors: Chengjie Wu, Hao Hu, Yiqin Yang, Ning Zhang, Chongjie Zhang

The surge in volumes of video data offers unprecedented opportunities for advancing reinforcement learning (RL). This growth has motivated the development of passive RL, seeking to convert passive observations into actionable insights. This paper explores the prerequisites and mechanisms through which passive data can be utilized to improve online RL. We show that, in identifiable dynamics, where action impact can be distinguished from stochasticity, learning on passive data is statistically beneficial. Building upon the theoretical insights, we propose a novel algorithm named Multiscale State-Centric Planners (MSCP) that leverages two planners at distinct scales to offer guidance across varying levels of abstraction. The algorithm’s fast planner targets immediate objectives, while the slow planner focuses on achieving longer-term goals. Notably, the fast planner incorporates pessimistic regularization to address the distributional shift between offline and online data. MSCP effectively handles the practical challenges involving imperfect pretraining and limited dataset coverage. Our empirical evaluations across multiple benchmarks demonstrate that MSCP significantly outperforms existing approaches, underscoring its proficiency in addressing complex, long-horizon tasks through the strategic use of passive data.
PointMC: Multi-instance Point Cloud Registration based on Maximal Cliques
Authors: Yue Wu, Xidao Hu, Yongzhe Yuan, Xiaolong Fan, Maoguo Gong, Hao Li, Mingyang Zhang, Qiguang Miao, Wenping Ma

Multi-instance point cloud registration is the problem of estimating multiple rigid transformations between two point clouds. Existing solutions rely on global spatial consistency of ambiguity and the time-consuming clustering of highdimensional correspondence features, making it difficult to handle registration scenarios where multiple instances overlap. To address these problems, we propose a maximal clique based multiinstance point cloud registration framework called PointMC. The key idea is to search for maximal cliques on the correspondence compatibility graph to estimate multiple transformations, and cluster these transformations into clusters corresponding to different instances to efficiently and accurately estimate all poses. PointMC leverages a correspondence embedding module that relies on local spatial consistency to effectively eliminate outliers, and the extracted discriminative features empower the network to circumvent missed pose detection in scenarios involving multiple overlapping instances. We conduct comprehensive experiments on both synthetic and real-world datasets, and the results show that the proposed PointMC yields remarkable performance improvements.
Evaluating and Analyzing Relationship Hallucinations in Large Vision-Language Models
Authors: Mingrui Wu, Jiayi Ji, Oucheng Huang, Jiale Li, Yuhang Wu, Xiaoshuai Sun, Rongrong Ji

The issue of hallucinations is a prevalent concern in existing Large Vision-Language Models (LVLMs). Previous efforts have primarily focused on investigating object hallucinations, which can be easily alleviated by introducing object detectors. However, these efforts neglect hallucinations in inter-object relationships, which is essential for visual comprehension. In this work, we introduce R-Bench, a novel benchmark for evaluating Vision Relationship Hallucination. R-Bench features image-level questions that focus on the existence of relationships and instance-level questions that assess local visual comprehension. We identify three types of relationship co-occurrences that lead to hallucinations: relationship-relationship, subject-relationship, and relationship-object. The visual instruction tuning dataset’s long-tail distribution significantly impacts LVLMs’ understanding of visual relationships. Additionally, our analysis reveals that current LVLMs tend to overlook visual content, overly rely on the common sense knowledge of Large Language Models (LLMs), and struggle with spatial relationship reasoning based on contextual information.
Borda Regret Minimization for Generalized Linear Dueling Bandits
Authors: Yue Wu, Tao Jin, Qiwei Di, Hao Lou, Farzad Farnoud, Quanquan Gu

Dueling bandits are widely used to model preferential feedback prevalent in many applications such as recommendation systems and ranking. In this paper, we study the Borda regret minimization problem for dueling bandits, which aims to identify the item with the highest Borda score while minimizing the cumulative regret. We propose a rich class of generalized linear dueling bandit models, which cover many existing models. We first prove a regret lower bound of order $\Omega(d^{2/3} T^{2/3})$ for the Borda regret minimization problem, where $d$ is the dimension of contextual vectors and $T$ is the time horizon. To attain this lower bound, we propose an explore-then-commit type algorithm for the stochastic setting, which has a nearly matching regret upper bound $\tilde{O}(d^{2/3} T^{2/3})$. We also propose an EXP3-type algorithm for the adversarial linear setting, where the underlying model parameter can change in each round. Our algorithm achieves an $\tilde{O}(d^{2/3} T^{2/3})$ regret, which is also optimal. Empirical evaluations on both synthetic data and a simulated real-world environment are conducted to corroborate our theoretical analysis.
DISCRET: Synthesizing Faithful Explanations For Treatment Effect Estimation
Authors: Yinjun Wu, Mayank Keoliya, Kan Chen, Neelay Velingker, Ziyang Li, Emily J Getzen, Qi Long, Mayur Naik, Ravi B Parikh, Eric Wong

Designing faithful yet accurate AI models is challenging, particularly in the field of individual treatment effect estimation (ITE). ITE prediction models deployed in critical settings such as healthcare should ideally be (i) accurate, and (ii) provide faithful explanations. However, current solutions are inadequate: state-of-the-art black-box models do not supply explanations, post-hoc explainers for black-box models lack faithfulness guarantees, and self-interpretable models greatly compromise accuracy. To address these issues, we propose DISCRET, a self-interpretable ITE framework that synthesizes faithful, rule-based explanations for each sample. A key insight behind DISCRET is that explanations can serve dually as database queries to identify similar subgroups of samples. We provide a novel RL algorithm to efficiently synthesize these explanations from a large search space. We evaluate DISCRET on diverse tasks involving tabular, image, and text data. DISCRET outperforms the best self-interpretable models and has accuracy comparable to the best black-box models while providing faithful explanations. DISCRET is available at https://github.com/wuyinjun-1993/DISCRET-ICML2024.
Surface-VQMAE: Vector-quantized Masked Auto-encoders on Molecular Surfaces
Authors: Fang Wu, Stan Z. Li

Molecular surfaces imply fingerprints of interaction patterns between proteins. However, non-equivalent efforts have been paid to incorporating the abundant protein surface information for analyzing proteins’ biological functions in juxtaposition to amino acid sequences and 3D structures. We propose a novel surface-based unsupervised learning algorithm termed Surface-VQMAE to overcome this obstacle. In light of surface point clouds’ sparsity and disorder properties, we first partition them into patches and obtain the sequential arrangement via the Morton curve. Successively, a Transformer-based architecture named SurfFormer was introduced to integrate the surface geometry and capture patch-level relations. At last, we enhance the prevalent masked auto-encoder (MAE) with the vector quantization (VQ) technique, which establishes a surface pattern codebook to enforce a discrete posterior distribution of latent variables and achieve more condensed semantics. Our work is the foremost to implement pretraining purely on molecular surfaces and extensive experiments on diverse real-life scenarios including binding site scoring, binding affinity prediction, and mutant effect estimation demonstrate its effectiveness. The code is available at https://github.com/smiles724/VQMAE.
Learning Causal Relations from Subsampled Time Series with Two Time-Slices
Authors: Anpeng Wu, Haoxuan Li, Kun Kuang, Zhang Keli, Fei Wu

This paper studies the causal relations from subsampled time series, in which measurements are sparse and sampled at a coarser timescale than the causal timescale of the underlying system. In such data, because there are numerous missing time-slices (i.e., cross-sections at each time point) between two consecutive measurements, conventional causal discovery methods designed for standard time series data would produce significant errors. To learn causal relations from subsampled time series, a typical solution is to conduct different interventions and then make a comparison. However, full interventions are often expensive, unethical, or even infeasible, particularly in fields such as health and social science. In this paper, we first explore how readily available two-time-slices data can replace intervention data to improve causal ordering, and propose a novel Descendant Hierarchical Topology algorithm with Conditional Independence Test (DHT-CIT) to learn causal relations from subsampled time series using only two time-slices. Specifically, we develop a conditional independence criterion that can be applied iteratively to test each node from time series and identify all of its descendant nodes. Empirical results on both synthetic and real-world datasets demonstrate the superiority of our DHT-CIT algorithm.
AND: Audio Network Dissection for Interpreting Deep Acoustic Models
Authors: Tung-Yu Wu, Yu-Xiang Lin, Tsui-Wei Weng

Neuron-level interpretations aim to explain network behaviors and properties by investigating neurons responsive to specific perceptual or structural input patterns. Although there is emerging work in the vision and language domains, none is explored for acoustic models. To bridge the gap, we introduce AND, the first Audio Network Dissection framework that automatically establishes natural language explanations of acoustic neurons based on highly responsive audio. AND features the use of LLMs to summarize mutual acoustic features and identities among audio. Extensive experiments are conducted to verify AND’s precise and informative descriptions. In addition, we highlight two acoustic model behaviors with analysis by AND. First, models discriminate audio with a combination of basic acoustic features rather than high-level abstract concepts. Second, training strategies affect neuron behaviors. Supervised training guides neurons to gradually narrow their attention, while self-supervised learning encourages neurons to be polysemantic for exploring high-level features. Finally, we demonstrate a potential use of AND in audio model unlearning by conducting concept-specific pruning based on the descriptions.
Transolver: A Fast Transformer Solver for PDEs on General Geometries
Authors: Haixu Wu, Huakun Luo, Haowen Wang, Jianmin Wang, Mingsheng Long

Transformers have empowered many milestones across various fields and have recently been applied to solve partial differential equations (PDEs). However, since PDEs are typically discretized into large-scale meshes with complex geometries, it is challenging for Transformers to capture intricate physical correlations directly from massive individual points. Going beyond superficial and unwieldy meshes, we present Transolver based on a more foundational idea, which is learning intrinsic physical states hidden behind discretized geometries. Specifically, we propose a new Physics-Attention to adaptively split the discretized domain into a series of learnable slices of flexible shapes, where mesh points under similar physical states will be ascribed to the same slice. By calculating attention to physics-aware tokens encoded from slices, Transovler can effectively capture intricate physical correlations under complex geometrics, which also empowers the solver with endogenetic geometry-general modeling capacity and can be efficiently computed in linear complexity. Transolver achieves consistent state-of-the-art with 22% relative gain across six standard benchmarks and also excels in large-scale industrial simulations, including car and airfoil designs. Code is available at https://github.com/thuml/Transolver.
Confidence-aware Contrastive Learning for Selective Classification
Authors: Yu-Chang Wu, Shen-Huan Lyu, Haopu Shang, Xiangyu Wang, Chao Qian

Selective classification enables models to make predictions only when they are sufficiently confident, aiming to enhance safety and reliability, which is important in high-stakes scenarios. Previous methods mainly use deep neural networks and focus on modifying the architecture of classification layers to enable the model to estimate the confidence of its prediction. This work provides a generalization bound for selective classification, disclosing that optimizing feature layers helps improve the performance of selective classification. Inspired by this theory, we propose to explicitly improve the selective classification model at the feature level for the first time, leading to a novel Confidence-aware Contrastive Learning method for Selective Classification, CCL-SC, which similarizes the features of homogeneous instances and differentiates the features of heterogeneous instances, with the strength controlled by the model’s confidence. The experimental results on typical datasets, i.e., CIFAR-10, CIFAR-100, CelebA, and ImageNet, show that CCL-SC achieves significantly lower selective risk than state-of-the-art methods, across almost all coverage degrees. Moreover, it can be combined with existing methods to bring further improvement.
Minimally Modifying a Markov Game to Achieve Any Nash Equilibrium and Value
Authors: Young Wu, Jeremy Mcmahan, Yiding Chen, Yudong Chen, Jerry Zhu, Qiaomin Xie

We study the game modification problem, where a benevolent game designer or a malevolent adversary modifies the reward function of a zero-sum Markov game so that a target deterministic or stochastic policy profile becomes the unique Markov perfect Nash equilibrium and has a value within a target range, in a way that minimizes the modification cost. We characterize the set of policy profiles that can be installed as the unique equilibrium of a game and establish sufficient and necessary conditions for successful installation. We propose an efficient algorithm that solves a convex optimization problem with linear constraints and then performs random perturbation to obtain a modification plan with a near-optimal cost.
VoroNav: Voronoi-based Zero-shot Object Navigation with Large Language Model
Authors: Pengying Wu, Yao Mu, Bingxian Wu, Yi Hou, Ji Ma, Shanghang Zhang, Chang Liu

In the realm of household robotics, the Zero-Shot Object Navigation (ZSON) task empowers agents to adeptly traverse unfamiliar environments and locate objects from novel categories without prior explicit training. This paper introduces VoroNav, a novel semantic exploration framework that proposes the Reduced Voronoi Graph to extract exploratory paths and planning nodes from a semantic map constructed in real time. By harnessing topological and semantic information, VoroNav designs text-based descriptions of paths and images that are readily interpretable by a large language model (LLM). In particular, our approach presents a synergy of path and farsight descriptions to represent the environmental context, enabling LLM to apply commonsense reasoning to ascertain waypoints for navigation. Extensive evaluation on HM3D and HSSD validates VoroNav surpasses existing benchmarks in both success rate and exploration efficiency (absolute improvement: +2.8% Success and +3.7% SPL on HM3D, +2.6% Success and +3.8% SPL on HSSD). Additionally introduced metrics that evaluate obstacle avoidance proficiency and perceptual efficiency further corroborate the enhancements achieved by our method in ZSON planning. Project page: https://voro-nav.github.io
Learning Divergence Fields for Shift-Robust Graph Representations
Authors: Qitian Wu, Fan Nie, Chenxiao Yang, Junchi Yan

Real-world data generation often involves certain geometries (e.g., graphs) that induce instance-level interdependence. This characteristic makes the generalization of learning models more difficult due to the intricate interdependent patterns that impact data-generative distributions and can vary from training to testing. In this work, we propose a geometric diffusion model with learnable divergence fields for the challenging generalization problem with interdependent data. We generalize the diffusion equation with stochastic diffusivity at each time step, which aims to capture the multi-faceted information flows among interdependent data. Furthermore, we derive a new learning objective through causal inference, which can guide the model to learn generalizable patterns of interdependence that are insensitive across domains. Regarding practical implementation, we introduce three model instantiations that can be considered as the generalized versions of GCN, GAT, and Transformers, respectively, which possess advanced robustness against distribution shifts. We demonstrate their promising efficacy for out-of-distribution generalization on diverse real-world datasets. Source codes are available at https://github.com/fannie1208/GLIND.
Profile Reconstruction from Private Sketches
Authors: Hao Wu, Rasmus Pagh

Given a multiset of $n$ items from $\mathcal{D}$, the profile reconstruction problem is to estimate, for $t = 0, 1, …, n$, the fraction $\vec{f}[t]$ of items in $\mathcal{D}$ that appear exactly $t$ times. We consider differentially private profile estimation in a distributed, space-constrained setting where we wish to maintain an updatable, private sketch of the multiset that allows us to compute an approximation of $\vec{f} = (\vec{f}[0], …, \vec{f}[n])$. Using a histogram privatized using discrete Laplace noise, we show how to “reverse” the noise using an approach of Dwork et al. (ITCS ’10). We show how to speed up the algorithm from polynomial time to $O(d + n \log n)$, and analyze the achievable error in the $\ell_1$, $\ell_2$ and $\ell_\infty$ norms. In all cases the dependency of the error on $d = |\mathcal{D}|$ is $O( 1 / \sqrt{d})$ — we give an information-theoretic lower bound showing that this dependence on $d$ is asymptotically optimal among all private, updatable sketches for the profile reconstruction problem with a high-probability error guarantee.