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Jian Tang

116 accepted papers

2026

ArtVIP: Articulated Digital Assets of Visual Realism, Modular Interaction, and Physical Fidelity for Robot Learning

ICLR 2026poster

Robot learning increasingly relies on simulation to advance complex ability such as dexterous manipulations and precise interactions, necessitating high-quality digital assets to bridge the sim-to-real gap. However, existing open-source articulated object datasets for simulation are limited by insuf…

Cited by 0SourceScholar
2026

CRAFT: Adapting VLA Models to Contact-Rich Manipulation Via Force-Aware Curriculum Fine-Tuning

ICRA 2026poster

Vision-Language-Action (VLA) models have shown a strong capability in enabling robots to execute general instructions, yet they struggle with contact-rich manipulation tasks, where success requires precise alignment, stable contact maintenance,and effective handling of deformable objects. A fundamen…

2026

Efficient Regression-based Training of Normalizing Flows for Boltzmann Generators

ICLR 2026poster

Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large-scale diffusion and flow matching models. However, such modern generative models suffer from expensive inference, inhibiting their use in numerous scientific a…

Cited by 0SourcecodeScholar
2026

Fast Proteome-Scale Protein Interaction Retrieval via Residue-Level Factorization

ICLR 2026poster

Protein-protein interactions (PPIs) are mediated at the residue level. Most sequence-based PPI models consider residue-residue interactions across two proteins, which can yield accurate interaction scores but are too slow to scale. At proteome scale, identifying candidate PPIs requires evaluating ne…

Cited by 0SourcecodeScholar
2026

LaST$_{0}$: Latent Spatio-Temporal Chain-of-Thought for Robotic Vision-Language-Action Model

ICML 2026spotlight

Vision-Language-Action (VLA) models have recently shown strong generalization, with some approaches seeking to explicitly generate linguistic reasoning traces or predict future observations prior to execution. However, explicit reasoning typically incurs non-negligible inference latency, which const…

Cited by 0SourceScholar
2026

Landscape of Thoughts: Visualizing the Reasoning Process of Large Language Models

ICLR 2026poster

Numerous applications of large language models (LLMs) rely on their ability to perform step-by-step reasoning. However, the reasoning behavior of LLMs remains poorly understood, posing challenges to research, development, and safety. To address this gap, we introduce landscape of thoughts (LoT), the…

Cited by 0SourcecodeScholar
2026

MLA: A Multisensory Language–Action Model for Multimodal Understanding and Forecasting in Robotic Manipulation

ICRA 2026poster

Vision-language-action models (VLAs) have shown generalization capabilities in robotic manipulation tasks by inheriting from vision-language models (VLMs) and learning action generation. Most VLA models focus on interpreting vision and language to generate actions, whereas robots must perceive and i…

2026

PD$^{2}$GS: Part-Level Decoupling and Continuous Deformation of Articulated Objects via Gaussian Splatting

ICLR 2026poster

Articulated objects are ubiquitous and important in robotics, AR/VR, and digital twins. Most self-supervised methods for articulated object modeling reconstruct discrete interaction states and relate them via cross-state geometric consistency, yielding representational fragmentation and drift that h…

Cited by 0SourceScholar
2026

PerturbDiff: Functional Diffusion for Single-Cell Perturbation Modeling

ICML 2026poster

Building _Virtual Cells_ that can accurately simulate cellular responses to perturbations is a long-standing goal in systems biology. A fundamental challenge is that high-throughput single-cell sequencing is destructive: the same cell cannot be observed both before and after a perturbation. Thus, pe…

Cited by 0SourceScholar
2026

Property-Driven Protein Inverse Folding with Multi-Objective Preference Alignment

ICLR 2026poster

Protein sequence design must balance designability, defined as the ability to recover a target backbone, with multiple, often competing, developability properties such as solubility, thermostability, and expression. Existing approaches address these properties through post hoc mutation, inference-ti…

Cited by 0SourceScholar
2026

RoboPARA: Dual-Arm Robot Planning with Parallel Allocation and Recomposition Across Tasks

ICLR 2026poster

Dual-arm robots play a crucial role in improving efficiency and flexibility in complex multitasking scenarios. While existing methods have achieved promising results in task planning, they often fail to fully optimize task parallelism, limiting the potential of dual-arm collaboration. To address thi…

Cited by 0SourcecodeScholar
2026

Scaling Atomistic Protein Binder Design with Generative Pretraining and Test-Time Compute

ICLR 2026oral

Protein interaction modeling is central to protein design, which has been transformed by machine learning with broad applications in drug discovery and beyond. In this landscape, structure-based de novo binder design is most often cast as either conditional generative modeling or sequence optimizati…

Cited by 0SourcecodeScholar
2026

Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction

ICLR 2026poster

Biomolecular interactions play a critical role in biological processes. While recent breakthroughs like AlphaFold 3 have enabled accurate modeling of biomolecular complex structures, predicting binding affinity remains challenging mainly due to limited high-quality data. Recent methods are often spe…

Cited by 0SourcecodeScholar
2026

XR-1: Towards Versatile Vision-Language-Action Models via Learning Unified Vision-Motion Representations

ICML 2026oral

Recent progress in large-scale robotic datasets and vision-language models (VLMs) has advanced research on vision-language-action (VLA) models. However, existing VLA models still face two fundamental challenges: (\textit{i}) producing precise low-level actions from high-dimensional observations, (\t…

Cited by 0SourcecodeScholar
2025

Aligning Protein Conformation Ensemble Generation with Physical Feedback

ICML 2025poster

Protein dynamics play a crucial role in protein biological functions and properties, and their traditional study typically relies on time-consuming molecular dynamics (MD) simulations conducted in silico. Recent advances in generative modeling, particularly denoising diffusion models, have enabled e…

Cited by 0SourcePDFScholar
2025

Discrete Policy: Learning Disentangled Action Space for Multi-Task Robotic Manipulation

ICRA 2025

Learning visuomotor policy for multi-task robotic manipulation has been a long-standing challenge for the robotics community. The difficulty lies in the diversity of action space: typically, a goal can be accomplished in multiple ways, resulting in a multimodal action distribution for a single task.

Cited by 24SourcecodeScholar
2025

FreqPolicy: Efficient Flow-based Visuomotor Policy via Frequency Consistency

NeurIPS 2025poster

Generative modeling-based visuomotor policies have been widely adopted in robotic manipulation, attributed to their ability to model multimodal action distributions. However, the high inference cost of multi-step sampling limits its applicability in real-time robotic systems. Existing approaches acc…

Cited by 0SourceScholar
2025

Fully-inductive Node Classification on Arbitrary Graphs

ICLR 2025poster

One fundamental challenge in graph machine learning is generalizing to new graphs. Many existing methods following the inductive setup can generalize to test graphs with new structures, but assuming the feature and label spaces remain the same as the training ones. This paper introduces a fully-ind…

2025

GlycanML: A Multi-Task and Multi-Structure Benchmark for Glycan Machine Learning

ICLR 2025poster

Glycans are basic biomolecules and perform essential functions within living organisms. The rapid increase of functional glycan data provides a good opportunity for machine learning solutions to glycan understanding. However, there still lacks a standard machine learning benchmark for glycan propert…

2025

HACTS: a Human-As-Copilot Teleoperation System for Robot Learning

IROS 2025

Teleoperation is essential for autonomous robot learning, especially in manipulation tasks that require human demonstrations or corrections. However, most existing systems only offer unilateral robot control and lack the ability to synchronize the robot’s status with the teleoperation hardware, prev

Cited by 8SourceScholar
2025

Learning From Imperfect Demonstrations With Self-Supervision for Robotic Manipulation

ICRA 2025

Improving data utilization, especially for imperfect data from task failures, is crucial for robotic manipulation due to the challenging, time-consuming, and expensive data collection process in the real world. Current imitation learning (IL) typically discards imperfect data, focusing solely on suc

Cited by 7SourceScholar
2025

Overcoming Long Context Limitations of State Space Models via Context Dependent Sparse Attention

NeurIPS 2025poster

Efficient long-context modeling remains a critical challenge for natural language processing (NLP), as the time complexity of the predominant Transformer architecture scales quadratically with the sequence length. While state-space models (SSMs) offer alternative sub-quadratic solutions, they strugg…

Cited by 0SourcecodeScholar
2025

RoboMIND: Benchmark on Multi-embodiment Intelligence Normative Data for Robot Manipulation

RSS 2025poster

Developing robust and general-purpose manipulation policies is a key goal in robotics. To achieve effective generalization, it is essential to construct comprehensive datasets that encompass a large number of demonstration trajectories and diverse tasks. Unlike vision or language data, which can be…

Cited by 20PDFScholar
2025

SEEA-R1: Tree-Structured Reinforcement Fine-Tuning for Self-Evolving Embodied Agents

NeurIPS 2025poster

Self-evolution, the ability of agents to autonomously improve their reasoning and behavior, is essential for the embodied domain with long-horizon, real-world tasks. Despite current advancements in reinforcement fine-tuning (RFT) showing strong performance in enhancing reasoning in LLMs, its potenti…

Cited by 0SourcecodeScholar
2025

Scaling Diffusion Policy in Transformer to 1 Billion Parameters for Robotic Manipulation

ICRA 2025

Diffusion Policy is a powerful technique tool for learning end-to-end visuomotor robot control. It is expected that Diffusion Policy possesses scalability, a key attribute for deep neural networks, typically suggesting that increasing model size would lead to enhanced performance. However, our obser

Cited by 45SourcecodeScholar
2025

Structure Language Models for Protein Conformation Generation

ICLR 2025poster

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with sampling equilibrium conformations and are computationally e…

Cited by 3SourcePDFScholar
2025

TinyVLA: Toward Fast, Data-Efficient Vision-Language-Action Models for Robotic Manipulation

RA-L 2025

Vision-Language-Action (VLA) models have shown remarkable potential in visuomotor control and instruction comprehension through end-to-end learning processes. However, current VLA models face significant challenges: they are slow during inference and require extensive pre-training on large amounts o

Cited by 303SourceScholar
2025

Towards Extrinsic Dexterity Grasping in Unrestricted Environments

IROS 2025

Grasping large and flat objects (e.g., a book or a pan) is often regarded as an ungraspable task, which poses significant challenges due to the unreachable grasping poses. Prior research has exploited environmental interactions through Extrinsic Dexterity, utilizing external structures such as walls

Cited by 0SourcecodeScholar
2025

Training-free Generation of Temporally Consistent Rewards from VLMs

ICCV 2025poster

Recent advances in vision-language models (VLMs) have significantly improved performance in embodied tasks such as goal decomposition and visual comprehension. However, providing accurate rewards for robotic manipulation without fine-tuning VLMs remains challenging due to the absence of domain-speci…

2024

A Foundation Model for Zero-shot Logical Query Reasoning

NeurIPS 2024poster

Complex logical query answering (CLQA) in knowledge graphs (KGs) goes beyond simple KG completion and aims at answering compositional queries comprised of multiple projections and logical operations. Existing CLQA methods that learn parameters bound to certain entity or relation vocabularies can onl…

2024

Cell ontology guided transcriptome foundation model

NeurIPS 2024spotlight

Transcriptome foundation models (TFMs) hold great promises of deciphering the transcriptomic language that dictate diverse cell functions by self-supervised learning on large-scale single-cell gene expression data, and ultimately unraveling the complex mechanisms of human diseases. However, current…

2024

EDT: An Efficient Diffusion Transformer Framework Inspired by Human-like Sketching

NeurIPS 2024poster

Transformer-based Diffusion Probabilistic Models (DPMs) have shown more potential than CNN-based DPMs, yet their extensive computational requirements hinder widespread practical applications. To reduce the computation budget of transformer-based DPMs, this work proposes the Efficient Diffusion Trans…

2024

EPSD: Early Pruning with Self-Distillation for Efficient Model Compression

AAAI 2024technical

Neural network compression techniques, such as knowledge distillation (KD) and network pruning, have received increasing attention. Recent work `Prune, then Distill' reveals that a pruned student-friendly teacher network can benefit the performance of KD. However, the conventional teacher-student pi…

Cited by 5SourcePDFScholar
2024

Evaluating Representation Learning on the Protein Structure Universe

ICLR 2024poster

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the qua…

2024

Exploring Gradient Explosion in Generative Adversarial Imitation Learning: A Probabilistic Perspective

AAAI 2024technical

Generative Adversarial Imitation Learning (GAIL) stands as a cornerstone approach in imitation learning. This paper investigates the gradient explosion in two types of GAIL: GAIL with deterministic policy (DE-GAIL) and GAIL with stochastic policy (ST-GAIL). We begin with the observation that the tra…

Cited by 6SourcePDFScholar
2024

Language-Conditioned Robotic Manipulation with Fast and Slow Thinking

ICRA 2024poster

The language-conditioned robotic manipulation aims to transfer natural language instructions into executable actions, from simple "pick-and-place" to tasks requiring intent recognition and visual reasoning. Inspired by the dual-process theory in cognitive science—which suggests two parallel systems…

Cited by 17SourceScholar
2024

Multi-Scale Representation Learning for Protein Fitness Prediction

NeurIPS 2024poster

Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experiments, previous methods have primarily relied on self-supervised models trained on vast, unlabeled protein sequence or str…

2024

Object-Centric Instruction Augmentation for Robotic Manipulation

ICRA 2024poster

Humans interpret scenes by recognizing both the identities and positions of objects in their observations. For a robot to perform tasks such as "pick and place", understanding both what the objects are and where they are located is crucial. While the former has been extensively discussed in the lite…

Cited by 14SourceScholar
2024

SM3: Self-supervised Multi-task Modeling with Multi-view 2D Images for Articulated Objects

ICRA 2024poster

Reconstructing real-world objects and estimating their movable joint structures are pivotal technologies within the field of robotics. Previous research has predominantly focused on supervised approaches, relying on annotated datasets to model articulated objects within limited categories. However,…

Cited by 1SourceScholar
2024

Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling

ICLR 2024poster

The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the…

2024

Towards Foundation Models for Knowledge Graph Reasoning

ICLR 2024poster

Foundation models in language and vision have the ability to run inference on any textual and visual inputs thanks to the transferable representations such as a vocabulary of tokens in language. Knowledge graphs (KGs) have different entity and relation vocabularies that generally do not overlap. Th…

2024

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

ICLR 2024poster

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered…

2023

A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining

ICML 2023poster

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining methods focus on merely the single modality, recent research…

2023

A*Net: A Scalable Path-based Reasoning Approach for Knowledge Graphs

NeurIPS 2023poster

Reasoning on large-scale knowledge graphs has been long dominated by embedding methods. While path-based methods possess the inductive capacity that embeddings lack, their scalability is limited by the exponential number of paths. Here we present A\*Net, a scalable path-based method for knowledge gr…

2023

CMG-Net: An End-to-End Contact-based Multi-Finger Dexterous Grasping Network

ICRA 2023poster

In this paper, we propose a novel representation for grasping using contacts between multi-finger robotic hands and objects to be manipulated. This representation significantly reduces the prediction dimensions and accelerates the learning process. We present an effective end-to-end network, CMG-Net…

Cited by 4SourceScholar
2023

CP3: Channel Pruning Plug-In for Point-Based Networks

CVPR 2023poster

Channel pruning has been widely studied as a prevailing method that effectively reduces both computational cost and memory footprint of the original network while keeping a comparable accuracy performance. Though great success has been achieved in channel pruning for 2D image-based convolutional net…

Cited by 21SourcePDFScholar
2023

DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing

NeurIPS 2023poster

Proteins play a critical role in carrying out biological functions, and their 3D structures are essential in determining their functions. Accurately predicting the conformation of protein side-chains given their backbones is important for applications in protein structure prediction, design and pro…

2023

E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking

ICLR 2023poster

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible self-docking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based method…

Cited by 44SourcePDFScholar
2023

Evaluating Self-Supervised Learning for Molecular Graph Embeddings

NeurIPS 2023poster

Graph Self-Supervised Learning (GSSL) provides a robust pathway for acquiring embeddings without expert labelling, a capability that carries profound implications for molecular graphs due to the staggering number of potential molecules and the high cost of obtaining labels. However, GSSL methods are…

2023

Flaky Performances When Pretraining on Relational Databases (Student Abstract)

AAAI 2023technical

We explore the downstream task performances for graph neural network (GNN) self-supervised learning (SSL) methods trained on subgraphs extracted from relational databases (RDBs). Intuitively, this joint use of SSL and GNNs should allow to leverage more of the available data, which could translate to…

Cited by 2SourcePDFScholar
2023

FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning

ICML 2023poster

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each pl…

2023

GAUCHE: A Library for Gaussian Processes in Chemistry

NeurIPS 2023poster

We introduce GAUCHE, an open-source library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to molecular repr…

2023

Learning on Large-scale Text-attributed Graphs via Variational Inference

ICLR 2023top-5%

This paper studies learning on text-attributed graphs (TAGs), where each node is associated with a text description. An ideal solution for such a problem would be integrating both the text and graph structure information with large language models and graph neural networks (GNNs). However, the probl…

2023

Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching

ICLR 2023poster

Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focuses on pretraining on 2D molecular graphs. However, the power of pretraining on 3D geometric structures has been less ex…

Cited by 92SourcePDFScholar
2023

Pre-Training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction

NeurIPS 2023spotlight

Self-supervised pre-training methods on proteins have recently gained attention, with most approaches focusing on either protein sequences or structures, neglecting the exploration of their joint distribution, which is crucial for a comprehensive understanding of protein functions by integrating co-…

2023

Prioritized Planning for Target-Oriented Manipulation via Hierarchical Stacking Relationship Prediction

IROS 2023poster

In scenarios involving grasping multiple targets, the learning of stacking relationships between objects is fundamental for robots to execute safely and efficiently. However, current methods lack subdivision for the hierarchy of stacking relationship types. In scenes where objects are mostly stacked…

Cited by 5SourceScholar
2023

ProtST: Multi-Modality Learning of Protein Sequences and Biomedical Texts

ICML 2023oral

Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of protein representation learning. Fortunately, for many prote…

2023

Protein Representation Learning by Geometric Structure Pretraining

ICLR 2023poster

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid sequences and then finetune the models with some labeled da…

2023

Protein Sequence and Structure Co-Design with Equivariant Translation

ICLR 2023poster

Proteins are macromolecules that perform essential functions in all living organisms. Designing novel proteins with specific structures and desired functions has been a long-standing challenge in the field of bioengineering. Existing approaches generate both protein sequence and structure using eith…

Cited by 47SourcePDFScholar
2023

ScaleKD: Distilling Scale-Aware Knowledge in Small Object Detector

CVPR 2023poster

Despite the prominent success of general object detection, the performance and efficiency of Small Object Detection (SOD) are still unsatisfactory. Unlike existing works that struggle to balance the trade-off between inference speed and SOD performance, in this paper, we propose a novel Scale-aware…

Cited by 39SourcePDFScholar
2023

Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials

NeurIPS 2023poster

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building b…

2022

CADRE: A Cascade Deep Reinforcement Learning Framework for Vision-Based Autonomous Urban Driving

AAAI 2022technical

Vision-based autonomous urban driving in dense traffic is quite challenging due to the complicated urban environment and the dynamics of the driving behaviors. Widely-applied methods either heavily rely on hand-crafted rules or learn from limited human experience, which makes them hard to generalize…

2022

Debiasing Graph Neural Networks via Learning Disentangled Causal Substructure

NeurIPS 2022accept

Most Graph Neural Networks (GNNs) predict the labels of unseen graphs by learning the correlation between the input graphs and labels. However, by presenting a graph classification investigation on the training graphs with severe bias, surprisingly, we discover that GNNs always tend to explore the s…

2022

Generative Coarse-Graining of Molecular Conformations

ICML 2022spotlight

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and therefore drastically accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (F…

2022

GeoDiff: A Geometric Diffusion Model for Molecular Conformation Generation

ICLR 2022oral

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative models. Inspired by the diffusion process in classical non-equil…

2022

High-Order Pooling for Graph Neural Networks with Tensor Decomposition

NeurIPS 2022accept

Graph Neural Networks (GNNs) are attracting growing attention due to their effectiveness and flexibility in modeling a variety of graph-structured data. Exiting GNN architectures usually adopt simple pooling operations~(\eg{} sum, average, max) when aggregating messages from a local neighborhood for…

Cited by 37SourcePDFScholar
2022

Inductive Logical Query Answering in Knowledge Graphs

NeurIPS 2022accept

Formulating and answering logical queries is a standard communication interface for knowledge graphs (KGs). Alleviating the notorious incompleteness of real-world KGs, neural methods achieved impressive results in link prediction and complex query answering tasks by learning representations of enti…

2022

Label-Guided Auxiliary Training Improves 3D Object Detector

ECCV 2022poster

"Detecting 3D objects from point clouds is a practical yet challenging task that has attracted increasing attention recently. In this paper, we propose a Label-Guided auxiliary training method for 3D object detection (LG3D), which serves as an auxiliary network to enhance the feature learning of exi…

2022

Neural-Symbolic Models for Logical Queries on Knowledge Graphs

ICML 2022spotlight

Answering complex first-order logic (FOL) queries on knowledge graphs is a fundamental task for multi-hop reasoning. Traditional symbolic methods traverse a complete knowledge graph to extract the answers, which provides good interpretation for each step. Recent neural methods learn geometric embedd…

2022

PEER: A Comprehensive and Multi-Task Benchmark for Protein Sequence Understanding

NeurIPS 2022accept

We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lack of a standard benchmark to evaluate the performance of different methods, which hinders the progress of deep learning in this field. In this paper, we propose…

2022

Pre-training Molecular Graph Representation with 3D Geometry

ICLR 2022poster

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric information plays a more vital role in predicting molecular functio…

2022

RGB-Depth Fusion GAN for Indoor Depth Completion

CVPR 2022poster

The raw depth image captured by the indoor depth sensor usually has an extensive range of missing depth values due to inherent limitations such as the inability to perceive transparent objects and limited distance range. The incomplete depth map burdens many downstream vision tasks, and a rising num…

Cited by 44PDFScholar
2022

Structured Multi-task Learning for Molecular Property Prediction

AISTATS 2022poster

Multi-task learning for molecular property prediction is becoming increasingly important in drug discovery. However, in contrast to other domains, the performance of multi-task learning in drug discovery is still not satisfying as the number of labeled data for each task is too limited, which calls…

2022

Subgraph Retrieval Enhanced Model for Multi-hop Knowledge Base Question Answering

ACL 2022long

Recent works on knowledge base question answering (KBQA) retrieve subgraphs for easier reasoning. The desired subgraph is crucial as a small one may exclude the answer but a large one might introduce more noises. However, the existing retrieval is either heuristic or interwoven with the reasoning, c…

2022

Teach Less, Learn More: On the Undistillable Classes in Knowledge Distillation

NeurIPS 2022accept

Knowledge distillation (KD) can effectively compress neural networks by training a smaller network (student) to simulate the behavior of a larger one (teacher). A counter-intuitive observation is that a more expansive teacher does not make a better student, but the reasons for this phenomenon remain…

Cited by 33SourcePDFScholar
2021

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming

ICML 2021spotlight

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then generating a 3D structure through optimizing a distance geom…

2021

GraphMix: Improved Training of GNNs for Semi-Supervised Learning

AAAI 2021technical

We present GraphMix, a regularization method for Graph Neural Network based semi-supervised object classification, whereby we propose to train a fully-connected network jointly with the graph neural network via parameter sharing and interpolation-based regularization. Further, we provide a theoretic…

2021

Hierarchical Graph Attention Network for Few-Shot Visual-Semantic Learning

ICCV 2021poster

Deep learning has made tremendous success in computer vision, natural language processing and even visual-semantic learning, which requires a huge amount of labeled training data. Nevertheless, the goal of human-level intelligence is to enable a model to quickly obtain an in-depth understanding give…

Cited by 13PDFScholar
2021

How to transfer algorithmic reasoning knowledge to learn new algorithms?

NeurIPS 2021poster

Learning to execute algorithms is a fundamental problem that has been widely studied. Prior work (Veličković et al., 2019) has shown that to enable systematic generalisation on graph algorithms it is critical to have access to the intermediate steps of the program/algorithm. In many reasoning tasks,…

Cited by 32SourcePDFScholar
2021

Joint Modeling of Visual Objects and Relations for Scene Graph Generation

NeurIPS 2021poster

An in-depth scene understanding usually requires recognizing all the objects and their relations in an image, encoded as a scene graph. Most existing approaches for scene graph generation first independently recognize each object and then predict their relations independently. Though these approache…

Cited by 16SourcePDFScholar
2021

Learning Gradient Fields for Molecular Conformation Generation

ICML 2021oral

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances between atoms and then generate a 3D structure satisfying the di…

2021

Learning Neural Generative Dynamics for Molecular Conformation Generation

ICLR 2021poster

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning methods have shown great potential by training on a large collecti…

Cited by 153SourcePDFScholar
2021

Lottery Ticket Preserves Weight Correlation: Is It Desirable or Not?

ICML 2021spotlight

In deep model compression, the recent finding "Lottery Ticket Hypothesis" (LTH) pointed out that there could exist a winning ticket (i.e., a properly pruned sub-network together with original weight initialization) that can achieve competitive performance than the original dense network. However, it…

Cited by 38SourcePDFScholar
2021

Neural Algorithmic Reasoners are Implicit Planners

NeurIPS 2021spotlight

Implicit planning has emerged as an elegant technique for combining learned models of the world with end-to-end model-free reinforcement learning. We study the class of implicit planners inspired by value iteration, an algorithm that is guaranteed to yield perfect policies in fully-specified tabular…

Cited by 25SourcePDFScholar
2021

Neural Bellman-Ford Networks: A General Graph Neural Network Framework for Link Prediction

NeurIPS 2021poster

Link prediction is a very fundamental task on graphs. Inspired by traditional path-based methods, in this paper we propose a general and flexible representation learning framework based on paths for link prediction. Specifically, we define the representation of a pair of nodes as the generalized sum…

2021

Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction

ICML 2021spotlight

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate molecules. Such autoregressive methods, however, not only req…

Cited by 32SourcePDFScholar
2021

Predicting Infectiousness for Proactive Contact Tracing

ICLR 2021spotlight

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimi…

2021

Predicting Molecular Conformation via Dynamic Graph Score Matching

NeurIPS 2021poster

Predicting stable 3D conformations from 2D molecular graphs has been a long-standing challenge in computational chemistry. Recently, machine learning approaches have demonstrated very promising results compared to traditional experimental and physics-based simulation methods. These approaches mainly…

Cited by 116SourcePDFScholar
2021

RNNLogic: Learning Logic Rules for Reasoning on Knowledge Graphs

ICLR 2021poster

This paper studies learning logic rules for reasoning on knowledge graphs. Logic rules provide interpretable explanations when used for prediction as well as being able to generalize to other tasks, and hence are critical to learn. Existing methods either suffer from the problem of searching in a la…

2021

Self-supervised Graph-level Representation Learning with Local and Global Structure

ICML 2021spotlight

This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the local similarity structure between different graph instances but…

2021

Unsupervised Path Representation Learning with Curriculum Negative Sampling

IJCAI 2021poster

Path representations are critical in a variety of transportation applications, such as estimating path ranking in path recommendation systems and estimating path travel time in navigation systems. Existing studies often learn task-specific path representations in a supervised manner, which require a…

2020

A Graph to Graphs Framework for Retrosynthesis Prediction

ICML 2020poster

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computationally expensive an…

Cited by 196SourcePDFScholar
2020

An Image Enhancing Pattern-based Sparsity for Real-time Inference on Mobile Devices

ECCV 2020poster

Weight pruning has been widely acknowledged as a straightforward and effective method to eliminate redundancy in Deep Neural Networks (DNN), thereby achieving acceleration on various platforms. However, most of the pruning techniques are essentially trade-offs between model accuracy and regularity w…

2020

Deep Geometric Knowledge Distillation with Graphs

ICASSP 2020accepted

In most cases deep learning architectures are trained disregarding the amount of operations and energy consumption. However, some applications, like embedded systems, can be resource-constrained during inference. A popular approach to reduce the size of a deep learning architecture consists in disti…

Cited by 0SourceScholar
2020

Differentiable Feature Aggregation Search for Knowledge Distillation

ECCV 2020poster

Knowledge distillation has become increasingly important in model compression. It boosts the performance of a miniaturized student network with the supervision of the output distribution and feature maps from a sophisticated teacher network. Some recent works introduce multi-teacher distillation to…

Cited by 54SourcePDFScholar
2020

Few-shot Relation Extraction via Bayesian Meta-learning on Relation Graphs

ICML 2020poster

This paper studies few-shot relation extraction, which aims at predicting the relation for a pair of entities in a sentence by training with a few labeled examples in each relation. To more effectively generalize to new relations, in this paper we study the relationships between different relations…

2020

Graph Policy Network for Transferable Active Learning on Graphs

NeurIPS 2020poster

Graph neural networks (GNNs) have been attracting increasing popularity due to their simplicity and effectiveness in a variety of fields. However, a large number of labeled data is generally required to train these networks, which could be very expensive to obtain in some domains. In this paper, we…

2020

GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation

ICLR 2020poster

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the rece…

Cited by 544SourcecodeScholar
2020

InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization

ICLR 2020spotlight

This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of molecules and community analysis in social networks. Traditional g…

Cited by 1221SourcecodeScholar
2020

Knowledge Transfer in Multi-Task Deep Reinforcement Learning for Continuous Control

NeurIPS 2020poster

While Deep Reinforcement Learning (DRL) has emerged as a promising approach to many complex tasks, it remains challenging to train a single DRL agent that is capable of undertaking multiple different continuous control tasks. In this paper, we present a Knowledge Transfer based Multi-task Deep Reinf…

Cited by 53SourcePDFScholar
2020

Learning Dynamic Belief Graphs to Generalize on Text-Based Games

NeurIPS 2020poster

Playing text-based games requires skills in processing natural language and sequential decision making. Achieving human-level performance on text-based games remains an open challenge, and prior research has largely relied on hand-crafted structured representations and heuristics. In this work, we i…

2020

Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

ICML 2020poster

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in generative modeling of novel chemical structures. However, current generative approaches exhibit a significant challenge: they do not ensure that the proposed molecular…

2020

Towards Interpretable Natural Language Understanding with Explanations as Latent Variables

NeurIPS 2020poster

Recently generating natural language explanations has shown very promising results in not only offering interpretable explanations but also providing additional information and supervision for prediction. However, existing approaches usually require a large set of human annotated explanations for tr…

2019

RotatE: Knowledge Graph Embedding by Relational Rotation in Complex Space

ICLR 2019poster

We study the problem of learning representations of entities and relations in knowledge graphs for predicting missing links. The success of such a task heavily relies on the ability of modeling and inferring the patterns of (or between) the relations. In this paper, we present a new approach for kno…

2019

Signal-To-Noise Ratio: A Robust Distance Metric for Deep Metric Learning

CVPR 2019poster

Deep metric learning, which learns discriminative features to process image clustering and retrieval tasks, has attracted extensive attention in recent years. A number of deep metric learning methods, which ensure that similar examples are mapped close to each other and dissimilar examples are mappe…

Cited by 109PDFScholar
2019

vGraph: A Generative Model for Joint Community Detection and Node Representation Learning

NeurIPS 2019poster

This paper focuses on two fundamental tasks of graph analysis: community detection and node representation learning, which capture the global and local structures of graphs respectively. In existing literature, these two tasks are usually independently studied while they are actually highly correlat…

2018

A Systematic DNN Weight Pruning Framework using Alternating Direction Method of Multipliers

ECCV 2018poster

Weight pruning methods for deep neural networks (DNNs) have been investigated recently, but prior work in this area is mainly heuristic, iterative pruning, thereby lacking guarantees on the weight reduction ratio and convergence time. To mitigate these limitations, we present a systematic weight pru…

2017

Theoretical Properties for Neural Networks with Weight Matrices of Low Displacement Rank

ICML 2017poster

Recently low displacement rank (LDR) matrices, or so-called structured matrices, have been proposed to compress large-scale neural networks. Empirical results have shown that neural networks with weight matrices of LDR matrices, referred as LDR neural networks, can achieve significant reduction in s…

Cited by 79SourcePDFScholar
2016

Speaker adaptation OF RNN-BLSTM for speech recognition based on speaker code

ICASSP 2016accepted

Recently, recurrent neural network with bidirectional Long Short-Term Memory (RNN-BLSTM) acoustic model has been shown to give great performance on the TIMIT [1] and other speech recognition tasks. Meanwhile, the speaker code based adaptation method has been demonstrated as a valid adaptation method…

Cited by 0SourceScholar