185 accepted papers
Scaling inference-time compute for Large Language Models (LLMs) has unlocked unprecedented reasoning capabilities. However, existing inference-time scaling methods typically rely on inefficient and suboptimal discrete search algorithms or trial-and-error prompting to improve the online policy. In th…
Mixture-of-Experts (MoE) models rely on balanced expert utilization to fully realize their scalability. However, existing load-balancing methods are largely heuristic and operate on mini-batch assignment statistics, introducing bias relative to population-level objectives. We propose $\phi$-balancin…
Audiovisual video captioning aims to generate semantically rich descriptions with temporal alignment between visual and auditory events, thereby benefiting both video understanding and generation. In this paper, we present **AVoCaDO**, a powerful audiovisual video captioner driven by the temporal or…
The rapid evolution of Large Language Models (LLMs) has empowered even non-programmers to create visually appealing frontend mini-games with a single instruction. However, open-source models significantly lag behind proprietary counterparts in this domain. The core bottleneck is the lack of an evalu…
AdamW has been the default optimizer for transformer pretraining. For many years, our community searched for faster and more stable optimizers with only constrained positive outcomes. In this work, we propose a \textbf{single-line modification in Pytorch} to any momentum-based optimizer, which we re…
We introduce Cautious Weight Decay (CWD), a one-line, optimizer-agnostic modification that applies weight decay only to parameter coordinates whose signs align with the optimizer update. Unlike standard decoupled decay, which implicitly optimizes a regularized or constrained objective, CWD preserves…
From generating headlines to fabricating news, the Large Language Models (LLMs) are typically assessed by their final outputs, under the safety assumption that a refusal response signifies safe reasoning throughout the entire process. Challenging this assumption, our study reveals that during fake n…
Scaling neural network training increasingly depends on synchronous data-parallelism, yet full-precision gradient all-reduce imposes a severe communication bottleneck. We propose Decoupled Momentum Optimization, a drop-in replacement for any momentum-based optimizers that significantly reduces the c…
Knowledge Editing has emerged as a promising solution for efficiently updating embedded knowledge in large language models (LLMs). While existing approaches demonstrate effectiveness in integrating new knowledge and preserving the original capabilities of LLMs, they fail to maintain fine-grained irr…
Video large language models (Video-LLMs) have demonstrated strong capabilities in video understanding tasks. However, their practical deployment is still hindered by the inefficiency introduced by processing massive amounts of visual tokens. Although recent approaches achieve extremely low token ret
The slow, sequential nature of autoregressive (AR) language models has driven the adoption of parallel decoding methods. However, these non-autoregressive models often sacrifice generation quality because they struggle to model the complex joint distribution of token sequences. To bridge this gap, w…
Knowledge Base Question Answering (KBQA) challenges models to bridge the gap between natural language and strict knowledge graph schemas by generating executable logical forms. While Large Language Models (LLMs) have advanced this field, current approaches often struggle with a dichotomy of failure:…
Omni-modal Large Language Models (Omni-LLMs) have demonstrated strong capabilities in audio-video understanding tasks. However, their reliance on long multimodal token sequences leads to substantial computational overhead. Despite this challenge, token compression methods designed for Omni-LLMs rema…
Physics-constrained generative modeling aims to produce high-dimensional samples that are both physically consistent and distributionally accurate, a task that remains challenging due to often conflicting optimization objectives. Recent advances in flow matching and diffusion models have enabled eff…
Recent Large Language Models (LLMs) have demonstrated remarkable proficiency in code generation. However, their ability to create complex visualizations for scaled and structured data remains largely unevaluated and underdeveloped. To address this gap, we introduce **PlotCraft**, a new benchmark fea…
Retrieval-Augmented Generation (RAG) has emerged as a powerful approach for enhancing large language models' question-answering capabilities through the integration of external knowledge. However, when adapting RAG systems to specialized domains, challenges arise from distribution shifts, resulting…
Multimodal large language models (MLLMs) are plagued by exorbitant inference costs attributable to the profusion of visual tokens within the vision encoder. The redundant visual tokens engenders a substantial computational load and key-value (KV) cache footprint bottleneck. Existing approaches focus
The prohibitive cost of 3D attention hinders high-quality video generation with diffusion models. Existing sparse attention methods either lack content adaptivity (static) or incur excessive overhead from per-step recalculation (dynamic). Our work challenges the necessity of this trade-off, based on
When reliable target structures are unavailable at scale or phenotypes arise from dysregulated pathways, transcriptomic perturbations provide a system-level functional readout for drug action. In this work, we formalize Transcriptome-based Drug Design (TBDD) as a generative inverse problem: designin…
The integration of visual understanding and generation into unified multimodal models represents a significant stride toward general-purpose AI. However, a fundamental question remains unanswered by existing benchmarks: does this architectural unification actually enable synergetic interaction betwe
Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce **SpectraLLM**, a large language model that performs end-to-end structure prediction by reasoning…
Prevalent retrieval-based tool-use pipelines struggle with a dual semantic challenge: their retrievers often employ encoders that fail to capture complex semantics, while the Large Language Model (LLM) itself lacks intrinsic tool knowledge from its natural language pretraining. Generative methods of…
Although Large Reasoning Models (LRMs) have progressed in solving complex problems, their chain-of-thought (CoT) reasoning often contains harmful content that can persist even when the final responses appear safe. We show that this issue still remains in existing methods which overlook the unique si…
The "Reason-Then-Respond" paradigm, enhanced by Reinforcement Learning, has shown great promise in advancing Multimodal Large Language Models. However, its application to the video domain has led to specialized models that excel at either question answering (QA) or captioning tasks, but struggle to…
Long context large language models (LLMs) pose significant challenges for efficient serving due to the large memory footprint and high access overhead of KV cache.Retrieval-based KV cache reduction methods can mitigate these challenges, typically by offloading the complete KV cache to CPU and retrie…
Achieving precise alignment between textual instructions and generated images in text-to-image generation is a significant challenge, particularly in rendering written text within images. Open-source models like Stable Diffusion 3 (SD3), Flux, and AuraFlow often struggle with accurate text depiction…
Hallucination has emerged as a significant barrier to the effective application of Large Language Models (LLMs). In this work, we introduce a novel Attention-Guided SElf-Reflection (AGSER) approach for zero-shot hallucination detection in LLMs. The AGSER method utilizes attention contributions to ca
In real-world datasets, leveraging the low-rank and sparsity properties enables developing efficient algorithms across a diverse array of data-related tasks, including compression, compressed sensing, matrix completion, etc. Notably, these two properties often coexist in certain real-world datasets,…
Involving collaborative information in Large Language Models (LLMs) is a promising technique for adapting LLMs for recommendation. Existing methods achieve this by concatenating collaborative features with text tokens into a unified sequence input and then fine-tuning to align these features with L…
The loss functions of many learning problems contain multiple additive terms that can disagree and yield conflicting update directions. For Physics-Informed Neural Networks (PINNs), loss terms on initial/boundary conditions and physics equations are particularly interesting as they are well-establis…
Large language models (LLMs) augmented with retrieval systems have significantly advanced natural language processing tasks by integrating external knowledge sources, enabling more accurate and contextually rich responses. To improve the robustness of such systems against noisy retrievals, Retrieval…
Text-to-image synthesis has made remarkable progress, yet accurately interpreting complex and lengthy prompts remains challenging, often resulting in semantic inconsistencies and missing details. Existing solutions, such as fine-tuning, are model-specific and require training, while prior automatic
The spread of fake news on online platforms has long been a pressing concern. Considering this, extensive efforts have been made to develop fake news detectors. However, a major drawback of these models is their relatively low performance—lagging by more than 20%—in identifying *fake* news compared…
Multimodal recommendation aims to model user and item representations comprehensively with the involvement of multimedia content for effective recommendations. Existing research has shown that it is beneficial for recommendation performance to combine (user- and item-) ID embeddings with multimodal…
Rectified Flow offers a simple and effective approach to high-quality generative modeling by learning a velocity field. However,we identify a limitation in directly modeling the velocity with an unconstrained neural network: the learned velocity often fails to satisfy certain boundary conditions, le…
In this paper, we focus on the task of instruction-based image editing. Previous works like InstructPix2Pix, InstructDiffusion, and SmartEdit have explored end-to-end editing. However, two limitations still remain: First, existing datasets suffer from low resolution, poor background consistency, and…
The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug design (SBDD) approaches typically target binding sites with rigid structures, limiting their practical application in d…
Large language models (LLMs) face challenges with internal knowledge inaccuracies and outdated information. Knowledge editing has emerged as a pivotal approach to mitigate these issues. Although current knowledge editing techniques exhibit promising performance in single-hop reasoning tasks, they sh
While large multi-modal models (LMMs) demonstrate promising capabilities in segmentation and comprehension, they still struggle with two limitations: inaccurate segmentation and hallucinated comprehension. These challenges stem primarily from constraints in weak visual comprehension and a lack of fi…
The most fundamental capability of modern AI methods such as Large Language Models (LLMs) is the ability to predict the next token in a long sequence of tokens, known as “sequence modeling.” Although the Transformers model is the current dominant approach to sequence modeling, its quadratic computa…
Modern deep learning heavily depends on adaptive optimizers such as Adam and its variants, which are renowned for their capacity to handle model scaling and streamline hyperparameter tuning. However, these algorithms typically experience high memory overhead caused by the accumulation of optimizatio…
Large Vision-Language Models (LVLMs) have exhibited impressive capabilities across various visual tasks, yet they remain hindered by the persistent challenge of hallucinations. To address this critical issue, we propose Mixture of Decoding (MoD), a novel approach for hallucination mitigation that dy…
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation resu…
We introduce PDE-Transformer, an improved transformer-based architecture for surrogate modeling of physics simulations on regular grids. We combine recent architectural improvements of diffusion transformers with adjustments specific for large-scale simulations to yield a more scalable and versatile…
Offline preference alignment for language models such as Direct Preference Optimization (DPO) is favored for its effectiveness and simplicity, eliminating the need for costly reinforcement learning. Various offline algorithms have been developed for different data settings, yet they lack a unified u…
Imitation learning aims at constructing an optimal policy by emulating expert demonstrations. However, the prevailing approaches in this domain typically presume that the demonstrations are optimal, an assumption that seldom holds true in the complexities of real-world applications. The data collect…
Personalized text generation aims to infer users’ writing style preferences from their historical texts and generate outputs that faithfully reflect these stylistic characteristics. Existing solutions primarily adopt two paradigms: retrieval-augmented generation (RAG) and parameter-efficient fine-tu…
Large language model editing methods frequently suffer from overfitting, wherein factual updates can propagate beyond their intended scope, overemphasizing the edited target even when it’s contextually inappropriate. To address this challenge, we introduce REACT (Representation Extraction And Contro
The integration of high-quality datasets, a generalized network model, and robust evaluation strategies sets a significant benchmark for advancing policy development in industrial bin-picking. This paper introduces the concept of region-aware grasping, a cutting-edge simulation to reality system des
As textual reasoning with large language models (LLMs) has advanced significant, there has been growing interest in enhancing the multimodal reasoning capabilities of large vision-language models (LVLMs). However, existing methods primarily approach multimodal reasoning in a straightforward, text-ce…
Despite their impressive capabilities, Large Vision-Language Models (LVLMs) frequently generate responses that are plausible but incorrect or unsupported—commonly referred to as hallucinations. In this study, we investigate whether different types of hallucinations are reflected in the model’s inter
In the era of rapidly evolving large language models (LLMs), state-of-the-art rumor detection systems, particularly those based on Message Propagation Trees (MPTs), which represent a conversation tree with the post as its root and the replies as its descendants, are facing increasing threats from ad…
Large Language Models (LLMs) exhibit impressive performance across various tasks, but deploying them for inference poses challenges. Their high resource demands often necessitate complex, costly multi-GPU pipelines, or the use of smaller, less capable models. While quantization offers a promising so…
Multimodal large language models (MLLMs) enhance their perceptual capabilities by integrating visual and textual information. However, processing the massive number of visual tokens incurs a significant computational cost. Existing analysis of the MLLM attention mechanisms remains shallow, leading t…
3D Gaussian Splatting (3DGS) has emerged as a powerful technique for real-time, high-resolution novel view synthesis. By representing scenes as a mixture of Gaussian primitives, 3DGS leverages GPU rasterization pipelines for efficient rendering and reconstruction. To optimize scene coverage and capt…
Score distillation has emerged as one of the most prevalent approaches for text-to-3D asset synthesis. Essentially, score distillation updates 3D parameters by lifting and back-propagating scores averaged over different views. In this paper, we reveal that the gradient estimation in score distillati…
Enhancing large language models (LLMs) with external tools has become a promising approach for solving complex tasks. As the number of available tools grows, context-based prompting methods increasingly rely on retrieval mechanisms. A common solution is to represent each tool with a unique token and
Knowledge editing has been proposed as an effective method for updating and correcting the internal knowledge of Large Language Models (LLMs). However, existing editing methods often struggle with complex tasks, such as multi-hop reasoning. In this paper, we identify and investigate the phenomenon o…
The training of controllable text-to-video (T2V) models relies heavily on the alignment between videos and captions, yet little existing research connects video caption evaluation with T2V generation assessment. This paper introduces VidCapBench, a video caption evaluation scheme specifically design…
The dynamical formulation of the optimal transport can be extended through various choices of the underlying geometry (*kinetic energy*), and the regularization of density paths (*potential energy*). These combinations yield different variational problems (*Lagrangians*), encompassing many variation…
Diffusion-based imitation learning improves Behavioral Cloning (BC) on multi-modal decision-making, but comes at the cost of significantly slower inference due to the recursion in the diffusion process. It urges us to design efficient policy generators while keeping the ability to generate diverse a…
With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for trainin…
Temporal Knowledge Graph (TKG) forecasting aims to predict future facts based on given histories. Most recent graph-based models excel at capturing structural information within TKGs but lack semantic comprehension abilities. Nowadays, with the surge of LLMs, the LLM-based TKG prediction model has e…
The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages in memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign ope…
Fact verification aims to automatically probe the veracity of a claim based on several pieces of evidence. Existing works are always engaging in accuracy improvement, let alone explainability, a critical capability of fact verification systems.Constructing an explainable fact verification system in…
Predicting the effects of protein mutations is crucial for analyzing protein functions and understanding genetic diseases. However, existing models struggle to effectively extract mutation-related local structure motifs from protein databases, which hinders their predictive accuracy and robustness.…
AI-based frameworks for protein engineering use self-supervised learning (SSL) to obtain representations for downstream mutation effect predictions. The most common training objective for these methods is wildtype accuracy: given a sequence or structure where a wildtype residue has been masked, pred…
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…
Fact checking aims to predict claim veracity by reasoning over multiple evidence pieces. It usually involves evidence retrieval and veracity reasoning. In this paper, we focus on the latter, reasoning over unstructured text and structured table information. Previous works have primarily relied on fi…
Diffusion models have revolutionized text-to-image generation with its exceptional quality and creativity. However, its multi-step sampling process is known to be slow, often requiring tens of inference steps to obtain satisfactory results. Previous attempts to improve its sampling speed and reduce…
The rapid spread of information through mobile devices and media has led to the widespread of false or deceptive news, causing significant concerns in society. Among different types of misinformation, image repurposing, also known as out-of-context misinformation, remains highly prevalent and effect…
Large language models (LLMs) are pivotal in advancing natural language processing (NLP) tasks, yet their efficacy is hampered by inaccuracies and outdated knowledge. Model editing emerges as a promising solution to address these challenges. However, existing editing methods struggle to track and inc…
Very deep neural networks lead to significantly better performance on various real tasks. However, it usually causes slow inference and is hard to be deployed on real-world devices. How to reduce the number of layers to save memory and to accelerate the inference is an eye-catching topic. In thi…
Lion (Evolved Sign Momentum), a new optimizer discovered through program search, has shown promising results in training large AI models. It achieves results comparable to AdamW but with greater memory efficiency. As what we can expect from the result of the random search, Lion blends a number of el…
Recently, a wide range of memory-efficient LLM training algorithms have gained substantial popularity. These methods leverage the low-rank structure of gradients to project optimizer states into a subspace using projection matrix found by singular value decomposition (SVD). However, convergence of t…
Large Multimodal Models (LMMs) have shown promise in vision-language tasks but struggle with high-resolution input and detailed scene understanding. Addressing these challenges we introduce Monkey to enhance LMM capabilities. Firstly Monkey processes input images by dividing them into uniform patche…
We present Piecewise Rectified Flow (PeRFlow), a flow-based method for accelerating diffusion models. PeRFlow divides the sampling process of generative flows into several time windows and straightens the trajectories in each interval via the reflow operation, thereby approaching piecewise linear fl…
Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a p…
This paper introduces the Quadratic Quantum Variational Monte Carlo (Q$^2$VMC) algorithm, an innovative algorithm in quantum chemistry that significantly enhances the efficiency and accuracy of solving the Schrödinger equation. Inspired by the discretization of imaginary-time Schrödinger evolution,…
The expanding application of quadruped robots in complex environments poses new challenges to their perception and planning systems. This letter proposes a novel approach for local perception and planning, which integrates exteroception, such as laser point clouds and depth images, with propriocepti
Self-supervised learning on graphs can be bifurcated into contrastive and generative methods. Contrastive methods, also known as graph contrastive learning (GCL), have dominated graph self-supervised learning in the past few years, but the recent advent of graph masked autoencoder (GraphMAE) rekindl…
Recently, the powerful large language models (LLMs) have been instrumental in propelling the progress of recommender systems (RS). However, while these systems have flourished, their susceptibility to security threats has been largely overlooked. In this work, we reveal that the introduction of LLMs…
Despite the remarkable performance of score distillation in text-to-3D generation such techniques notoriously suffer from view inconsistency issues also known as "Janus" artifact where the generated objects fake each view with multiple front faces. Although empirically effective methods have approac…
Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we propose the Text-Guided Molecule Generation with Diffusion Languag…
Recently, knowledge editing on large language models (LLMs) has received considerable attention. Compared to this, editing Large Vision-Language Models (LVLMs) faces extra challenges from diverse data modalities and complicated model components, and data for LVLMs editing are limited. The existing L…
Fact verification aims to automatically judge the veracity of a claim according to several pieces of evidence. Due to the manual construction of datasets, spurious correlations between claim patterns and its veracity (i.e., biases) inevitably exist. Recent studies show that models usually learn such…
Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignores different roles of atoms in the ligand for drug design and can be less efficient for exploring the large drug-like mo…
Balancing efficiency and accuracy is a long-standing problem for deploying deep learning models. The trade-off is even more important for real-time safety-critical systems like autonomous vehicles. In this paper, we propose an effective approach for accelerating transformer-based 3D object detectors…
One of the grand enduring goals of AI is to create generalist agents that can learn multiple different tasks from diverse data via multitask learning (MTL). However, in practice, applying gradient descent (GD) on the average loss across all tasks may yield poor multitask performance due to severe un…
Diffusion models have emerged as a powerful tool for point cloud generation. A key component that drives the impressive performance for generating high-quality samples from noise is iteratively denoise for thousands of steps. While beneficial, the complexity of learning steps has limited its applica…
We present rectified flow, a simple approach to learning (neural) ordinary differential equation (ODE) models to transport between two empirically observed distributions $\pi_0$ and $\pi_1$, hence providing a unified solution to generative modeling and domain transfer, among various other tasks invo…
Generative modeling with ordinary differential equations (ODEs) has achieved fantastic results on a variety of applications. Yet, few works have focused on controlling the generated content of a pre-trained ODE-based generative model. In this paper, we propose to optimize the output of ODE models ac…
Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard…
The molecular basis of protein thermal stability is only partially understood and has major significance for drug and vaccine discovery. The lack of datasets and standardized benchmarks considerably limits learning-based discovery methods. We present \texttt{HotProtein}, a large-scale protein datas…
A big convergence of language, vision, and multimodal pretraining is emerging. In this work, we introduce a general-purpose multimodal foundation model BEiT-3, which achieves excellent transfer performance on both vision and vision-language tasks. Specifically, we advance the big convergence from th…
Lifelong learning offers a promising paradigm of building a generalist agent that learns and adapts over its lifespan. Unlike traditional lifelong learning problems in image and text domains, which primarily involve the transfer of declarative knowledge of entities and concepts, lifelong learning i…
Reliable state estimation is a prerequisite for autonomous robot navigation in complex environments. In this work, we present LIO-Fusion, a reinforced LiDAR inertial odometry system that optimally fuses GNSS/relocalization and wheel odometry to provide accurate and robust 6-DoF movement estimation u
A big convergence of language, multimodal perception, action, and world modeling is a key step toward artificial general intelligence. In this work, we introduce KOSMOS-1, a Multimodal Large Language Model (MLLM) that can perceive general modalities, learn in context (i.e., few-shot), and follow ins…
Diffusion models have achieved promising results on generative learning recently. However, because diffusion processes are most naturally applied on the unconstrained Euclidean space $\mathrm{R}^d$, key challenges arise for developing diffusion based models for learning data on constrained and stru…
Temporal Knowledge Graph (TKG) reasoning aims to predict future facts based on historical data. However, due to the limitations in construction tools and data sources, many important associations between entities may be omitted in TKG. We refer to these missing associations as latent relations. Most…
Goal-conditioned reinforcement learning (GCRL) has a wide range of potential real-world applications, including manipulation and navigation problems in robotics. Especially in such robotics tasks, sample efficiency is of the utmost importance for GCRL since, by default, the agent is only rewarded wh…
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated at…
Distantly supervised relation extraction (DSRE) aims to extract relational facts from texts but suffers from noisy instances. To mitigate the influence of noisy labels, current methods typically use the Multi-Instance-Learning framework to extract relations for each bag. However, these approaches a…
Modern autonomous driving system is characterized as modular tasks in sequential order, i.e., perception, prediction, and planning. In order to perform a wide diversity of tasks and achieve advanced-level intelligence, contemporary approaches either deploy standalone models for individual tasks, or…
Unmanned ground vehicles (UGVs) require effective perception and analysis of their surrounding terrain for safe operation. This paper presents a novel approach to their local elevation mapping and traversability analysis using sparse data from a single LiDAR sensor, which can generate a dense local…
Sampling from a target measure whose density is only known up to a normalization constant is a fundamental problem in computational statistics and machine learning. In this paper, we present a new optimization-based method for sampling called mollified interaction energy descent (MIED). MIED minimiz…
Sparsely annotated semantic segmentation (SASS) aims to learn a segmentation model by images with sparse labels (i.e., points or scribbles). Existing methods mainly focus on introducing low-level affinity or generating pseudo labels to strengthen supervision, while largely ignoring the inherent rela…
Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality…
Solving the quantum many-body Schrödinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solution…
We propose discrete Langevin proposal (DLP), a simple and scalable gradient-based proposal for sampling complex high-dimensional discrete distributions. In contrast to Gibbs sampling-based methods, DLP is able to update all coordinates in parallel in a single step and the magnitude of changes is con…
There have been two streams in the 3D detection from point clouds: single-stage methods and two-stage methods. While the former is more computationally efficient, the latter usually provides better detection accuracy. By carefully examining the two-stage approaches, we have found that if appropriate…
It has been shown that named entity recognition (NER) could benefit from incorporating the long-distance structured information captured by dependency trees. However, dependency trees built by tools usually have a certain percentage of errors. Under such circumstances, how to better use relevant str…
Bilevel optimization (BO) is useful for solving a variety of important machine learning problems including but not limited to hyperparameter optimization, meta-learning, continual learning, and reinforcement learning. Conventional BO methods need to differentiate through the low-level optimization p…
Bootstrap is a principled and powerful frequentist statistical tool for uncertainty quantification. Unfortunately, standard bootstrap methods are computationally intensive due to the need of drawing a large i.i.d. bootstrap sample to approximate the ideal bootstrap distribution; this largely hinders…
AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws, a key challenge is to incorporate prior information into the…
This paper studies an important problem in computational chemistry: predicting a molecule's spatial atom arrangements, or a molecular conformation. We propose a neural energy minimization formulation that casts the prediction problem into an unrolled optimization process, where a neural network is p…
We propose a family of First Hitting Diffusion Models (FHDM), deep generative models that generate data with a diffusion process that terminates at a random first hitting time. This yields an extension of the standard fixed-time diffusion models that terminate at a pre-specified deterministic time.…
One of the key challenges of learning an online recommendation model is the temporal domain shift, which causes the mismatch between the training and testing data distribution and hence domain generalization error. To overcome, we propose to learn a meta future gradient generator that forecasts the…
Graph classification is a challenging research task in many applications across a broad range of domains. Recently, Graph Neural Network (GNN) models have achieved superior performance on various real-world graph datasets. Despite their successes, most of current GNN models largely suffer from the u…
Learning embedding layers (for classes, words, items, etc.) is a key component of lots of applications, ranging from natural language processing, recommendation systems to electronic health records, etc. However, the frequency of real-world items follows a long-tail distribution in these application…
Although traditional optimization methods focus on finding a single optimal solution, most objective functions in modern machine learning problems, especially those in deep learning, often have multiple or infinite number of optimal points. Therefore, it is useful to consider the problem of finding…
Reasoning over Temporal Knowledge Graphs (TKGs) aims to predict future facts based on given history. One of the key challenges for prediction is to learn the evolution of facts. Most existing works focus on exploring evolutionary information in history to obtain effective temporal embeddings for ent…
Designing accurate and efficient vision transformers (ViTs) is a highly important but challenging task. Supernet-based one-shot neural architecture search (NAS) enables fast architecture optimization and has achieved state-of-the-art (SOTA) results on convolutional neural networks (CNNs). However, d…
Many modern machine learning applications, such as multi-task learning, require finding optimal model parameters to trade-off multiple objective functions that may conflict with each other. The notion of the Pareto set allows us to focus on the set of (often infinite number of) models that cannot be…
Depth completion refers to inferring the dense depth map from a sparse depth map with or without corre-sponding color image. Numerous neural networks have been proposed to accomplish this task. However, insufficient uti-lization of heteromorphic data and the fact that predicted dense depth prefers a…
Sampling methods, as important inference and learning techniques, are typically designed for unconstrained domains. However, constraints are ubiquitous in machine learning problems, such as those on safety, fairness, robustness, and many other properties that must be satisfied to apply sampling resu…
We present a unified Vision-Language pretrained Model (VLMo) that jointly learns a dual encoder and a fusion encoder with a modular Transformer network. Specifically, we introduce Multiway Transformer, where each block contains a pool of modality-specific experts and a shared self-attention layer. B…
Semi-supervised learning (SSL) is a key approach toward more data-efficient machine learning by jointly leverage both labeled and unlabeled data. We propose AlphaMatch, an efficient SSL method that leverages data augmentations, by efficiently enforcing the label consistency between the data points a…
Weight-sharing neural architecture search (NAS) is an effective technique for automating efficient neural architecture design. Weight-sharing NAS builds a supernet that assembles all the architectures as its sub-networks and jointly trains the supernet with the sub-networks. The success of weight-sh…
Graph Contrastive Learning (GCL) establishes a new paradigm for learning graph representations without human annotations. Although remarkable progress has been witnessed recently, the success behind GCL is still left somewhat mysterious. In this work, we first identify several critical design consid…
Many machine learning tasks have to make a trade-off between two loss functions, typically the main data-fitness loss and an auxiliary loss. The most widely used approach is to optimize the linear combination of the objectives, which, however, requires manual tuning of the combination coefficient a…
In real-world multi-agent systems, agents with different capabilities may join or leave without altering the team’s overarching goals. Coordinating teams with such dynamic composition is challenging: the optimal team strategy varies with the composition. We propose COPA, a coach-player framework to…
The goal of multi-task learning is to enable more efficient learning than single task learning by sharing model structures for a diverse set of tasks. A standard multi-task learning objective is to minimize the average loss across all tasks. While straightforward, using this objective often results…
Data augmentation (DA) is an essential technique for training state-of-the-art deep learning systems. In this paper, we empirically show data augmentation might introduce noisy augmented examples and consequently hurt the performance on unaugmented data during inference. To alleviate this issue, we…
We propose MaxUp, an embarrassingly simple, highly effective technique for improving the generalization performance of machine learning models, especially deep neural networks. The idea is to generate a set of augmented data with some random perturbations or transforms, and minimize the maximum, or…
Off-policy evaluation (OPE) is the task of estimating the expected reward of a given policy based on offline data previously collected under different policies. Therefore, OPE is a key step in applying reinforcement learning to real-world domains such as medical treatment, where interactive data col…
We consider the post-training quantization problem, which discretizes the weights of pre-trained deep neural networks without re-training the model. We propose multipoint quantization, a quantization method that approximates a full-precision weight vector using a linear combination of multiple vecto…
Finding diverse and representative Pareto solutions from the Pareto front is a key challenge in multi-objective optimization (MOO). In this work, we propose a novel gradient-based algorithm for profiling Pareto front by using Stein variational gradient descent (SVGD). We also provide a counterpart o…
Sampling-based inference and learning techniques, especially Bayesian inference, provide an essential approach to handling uncertainty in machine learning (ML). As these techniques are increasingly used in daily life, it becomes essential to safeguard the ML systems with various trustworthy-related…
Motivated by the rising abundance of observational data with continuous treatments, we investigate the problem of estimating the average dose-response curve (ADRF). Available parametric methods are limited in their model space, and previous attempts in leveraging neural network to enhance model expr…
We propose a general method to construct centroid approximation for the distribution of maximum points of a random function (a.k.a. argmax distribution), which finds broad applications in machine learning. Our method optimizes a set of centroid points to compactly approximate the argmax distribution…
Deep generative modeling has achieved many successes for continuous data generation, such as producing realistic images and controlling their properties (e.g., styles). However, the development of generative modeling techniques for optimizing discrete data, such as sequences or strings, still lags b…
We consider off-policy evaluation (OPE), which evaluates the performance of a new policy from observed data collected from previous experiments, without requiring the execution of the new policy. This finds important applications in areas with high execution cost or safety concerns, such as medical…
Randomized classifiers have been shown to provide a promising approach for achieving certified robustness against adversarial attacks in deep learning. However, most existing methods only leverage Gaussian smoothing noise and only work for $\ell_2$ perturbation. We propose a general framework of adv…
Off-policy estimation for long-horizon problems is important in many real-life applications such as healthcare and robotics, where high-fidelity simulators may not be available and on-policy evaluation is expensive or impossible. Recently, \citet{liu18breaking} proposed an approach that avoids the…
Learning monotonic models with respect to a subset of the inputs is a desirable feature to effectively address the fairness, interpretability, and generalization issues in practice. Existing methods for learning monotonic neural networks either require specifically designed model structures to ensur…
Infinite horizon off-policy policy evaluation is a highly challenging task due to the excessively large variance of typical importance sampling (IS) estimators. Recently, Liu et al. (2018) proposed an approach that significantly reduces the variance of infinite-horizon off-policy evaluation by estim…
We propose firefly neural architecture descent, a general framework for progressively and dynamically growing neural networks to jointly optimize the networks' parameters and architectures. Our method works in a steepest descent fashion, which iteratively finds the best network within a functional n…
For deploying a deep learning model into production, it needs to be both accurate and compact to meet the latency and memory constraints. This usually results in a network that is deep (to ensure performance) and yet thin (to improve computational efficiency). In this paper, we propose an efficient…
Recent empirical works show that large deep neural networks are often highly redundant and one can find much smaller subnetworks without a significant drop of accuracy. However, most existing methods of network pruning are empirical and heuristic, leaving it open whether good subnetworks provably ex…
Despite the great success of deep learning, recent works show that large deep neural networks are often highly redundant and can be significantly reduced in size. However, the theoretical question of how much we can prune a neural network given a specified tolerance of accuracy drop is still open. T…
Normalization methods such as batch, weight, instance, and layer normalization are commonly used in modern machine learning. Here, we study the weight normalization (WN) method \cite{salimans2016weight} and a variant called reparametrized projected gradient descent (rPGD) for overparametrized least…
Off-policy evaluation provides an essential tool for evaluating the effects of different policies or treatments using only observed data. When applied to high-stakes scenarios such as medical diagnosis or financial decision-making, it is essential to provide provably correct upper and lower bounds o…
We propose a new Stein self-repulsive dynamics for obtaining diversified samples from intractable un-normalized distributions. Our idea is to introduce Stein variational gradient as a repulsive force to push the samples of Langevin dynamics away from the past trajectories. This simple idea allows us…
Gradient-based approximate inference methods, such as Stein variational gradient descent (SVGD) \cite{liu2016stein}, provide simple and general-purpose inference engines for differentiable continuous distributions. However, existing forms of SVGD can not be directly applied to discrete distributions…
Value function learning plays a central role in many state-of-the-art reinforcement learning algorithms. Many popular algorithms like Q-learning do not optimize any objective function, but are fixed-point iterations of some variants of Bellman operator that are not necessarily a contraction. As a…
Goal-oriented reinforcement learning has recently been a practical framework for robotic manipulation tasks, in which an agent is required to reach a certain goal defined by a function on the state space. However, the sparsity of such reward definition makes traditional reinforcement learning algori…
Recently, substantial progress has been made in language modeling by using deep neural networks. However, in practice, large scale neural language models have been shown to be prone to overfitting. In this paper, we present a simple yet highly effective adversarial training mechanism for regularizin…
We consider the problem of imitation learning from expert demonstrations in partially observable Markov decision processes (POMDPs). Belief representations, which characterize the distribution over the latent states in a POMDP, have been modeled using recurrent neural networks and probabilistic late…
The success of popular algorithms for deep reinforcement learning, such as policy-gradients and Q-learning, relies heavily on the availability of an informative reward signal at each timestep of the sequential decision-making process. When rewards are only sparsely available during an episode, or a…
Diversification has been shown to be a powerful mechanism for learning robust models in non-convex settings. A notable example is learning mixture models, in which enforcing diversity between the different mixture components allows us to prevent the model collapsing phenomenon and capture more patte…
When learning from a batch of logged bandit feedback, the discrepancy between the policy to be learned and the off-policy training data imposes statistical and computational challenges. Unlike classical supervised learning and online learning settings, in batch contextual bandit learning, one only h…
Batch Bayesian optimization has been shown to be an efficient and successful approach for black-box function optimization, especially when the evaluation of cost function is highly expensive but can be efficiently parallelized. In this paper, we introduce a novel variational framework for batch quer…
Recent works have shown that on sufficiently over-parametrized neural nets, gradient descent with relatively large initialization optimizes a prediction function in the RKHS of the Neural Tangent Kernel (NTK). This analysis leads to global convergence results but does not work when there is a standa…
We develop a progressive training approach for neural networks which adaptively grows the network structure by splitting existing neurons to multiple off-springs. By leveraging a functional steepest descent idea, we derive a simple criterion for deciding the best subset of neurons to split and a \e…
Stein variational gradient descent (SVGD) is a particle-based inference algorithm that leverages gradient information for efficient approximate inference. In this work, we enhance SVGD by leveraging preconditioning matrices, such as the Hessian and Fisher information matrix, to incorporate geometri…
Policy gradient methods have achieved remarkable successes in solving challenging reinforcement learning problems. However, it still often suffers from the large variance issue on policy gradient estimation, which leads to poor sample efficiency during training. In this work, we propose a control va…
We consider the off-policy estimation problem of estimating the expected reward of a target policy using samples collected by a different behavior policy. Importance sampling (IS) has been a key technique to derive (nearly) unbiased estimators, but is known to suffer from an excessively high varianc…
Recent work has combined Stein’s method with reproducing kernel Hilbert space theory to develop nonparametric goodness-of-fit tests for un-normalized probability distributions. However, the currently available tests apply exclusively to distributions with smooth density functions. In this work, we i…
The performance of off-policy learning, including deep Q-learning and deep deterministic policy gradient (DDPG), critically depends on the choice of the exploration policy. Existing exploration methods are mostly based on adding noise to the on-going actor policy and can only explore
Generative adversarial training can be generally understood as minimizing certain moment matching loss defined by a set of discriminator functions, typically neural networks. The discriminator set should be large enough to be able to uniquely identify the true distribution (discriminative), and als…
Stein variational gradient decent (SVGD) has been shown to be a powerful approximate inference algorithm for complex distributions. However, the standard SVGD requires calculating the gradient of the target density and cannot be applied when the gradient is unavailable. In this work, we develop a gr…
Stein variational gradient descent (SVGD) is a non-parametric inference algorithm that evolves a set of particles to fit a given distribution of interest. We analyze the non-asymptotic properties of SVGD, showing that there exists a set of functions, which we call the Stein matching set, whose expec…
We propose a novel distributed inference algorithm for continuous graphical models, by extending Stein variational gradient descent (SVGD) to leverage the Markov dependency structure of the distribution of interest. Our approach combines SVGD with a set of structured local kernel functions defined o…
Variational inference with α-divergences has been widely used in modern probabilistic machine learning. Compared to Kullback-Leibler (KL) divergence, a major advantage of using α-divergences (with positive α values) is their mass-covering property. However, estimating and optimizing α-divergences re…
Importance sampling is widely used in machine learning and statistics, but its power is limited by the restriction of using simple proposals for which the importance weights can be tractably calculated. We address this problem by studying black-box importance sampling methods that calculate importan…
We propose a simple algorithm to train stochastic neural networks to draw samples from given target distributions for probabilistic inference. Our method is based on iteratively adjusting the neural network parameters so that the output changes along a Stein variational gradient that maximumly decre…
Conditional random fields (CRFs) provide a powerful tool for structured prediction, but cast significant challenges in both the learning and inference steps. Approximation techniques are widely used in both steps, which should be considered jointly to guarantee good performance (a.k.a. “inferning").…
Stein variational gradient descent (SVGD) is a deterministic sampling algorithm that iteratively transports a set of particles to approximate given distributions, based on a gradient-based update constructed to optimally decrease the KL divergence within a function space. This paper develops the fi…
We derive a new discrepancy statistic for measuring differences between two probability distributions based on combining Stein’s identity and the reproducing kernel Hilbert space theory. We apply our result to test how well a probabilistic model fits a set of observations, and derive a new class of…
In distributed, or privacy-preserving learning, we are often given a set of probabilistic models estimated from different local repositories, and asked to combine them into a single model that gives efficient statistical estimation. A simple method is to linearly average the parameters of the local…
In this work, we propose an infinite restricted Boltzmann machine (RBM), whose maximum likelihood estimation (MLE) corresponds to a constrained convex optimization. We consider the Frank-Wolfe algorithm to solve the program, which provides a sparse solution that can be interpreted as inserting a hi…
We propose a general purpose variational inference algorithm that forms a natural counterpart of gradient descent for optimization. Our method iteratively transports a set of particles to match the target distribution, by applying a form of functional gradient descent that minimizes the KL divergenc…
Marginal MAP inference involves making MAP predictions in systems defined with latent variables or missing information. It is significantly more difficult than pure marginalization and MAP tasks, for which a large class of efficient and convergent variational algorithms, such as dual decomposition,…
Variational algorithms such as tree-reweighted belief propagation can provide deterministic bounds on the partition function, but are often loose and difficult to use in an