649 citations · 1.7k across the 57 of their papers we have counts for
59 papers
IBCircuit: Towards Holistic Circuit Discovery with Information Bottleneck
Tian Bian, Yifan Niu, Chaohao Yuan +7
Circuit discovery has recently attracted attention as a potential research direction to explain the non-trivial behaviors of language models. It aims to find the computational subg…
From Macro to Micro: Benchmarking Microscopic Spatial Intelligence on Molecules via Vision-Language Models
Zongzhao Li, Xiangzhe Kong, Jiahui Su +8
This paper introduces the concept of Microscopic Spatial Intelligence (MiSI), the capability to perceive and reason about the spatial relationships of invisible microscopic entitie…
Universally Invariant Learning in Equivariant GNNs
Jiacheng Cen, Anyi Li, Ning Lin +5
Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property…
VL-Cogito: Progressive Curriculum Reinforcement Learning for Advanced Multimodal Reasoning
Ruifeng Yuan, Chenghao Xiao, Sicong Leng +9
Reinforcement learning has proven its effectiveness in enhancing the reasoning capabilities of large language models. Recent research efforts have progressively extended this parad…
DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
Liang Wang, Yu Rong, Tingyang Xu +7
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, wh…
Lingshu: A Generalist Foundation Model for Unified Multimodal Medical Understanding and Reasoning
LASA Team, Weiwen Xu, Hou Pong Chan +16
Multimodal Large Language Models (MLLMs) have demonstrated impressive capabilities in understanding common visual elements, largely due to their large-scale datasets and advanced t…
ReasonMed: A 370K Multi-Agent Generated Dataset for Advancing Medical Reasoning
Yu Sun, Xingyu Qian, Weiwen Xu +8
Reasoning-based large language models have excelled in mathematics and programming, yet their potential in knowledge-intensive medical question answering remains underexplored and…
STAR-R1: Spatial TrAnsformation Reasoning by Reinforcing Multimodal LLMs
Zongzhao Li, Zongyang Ma, Mingze Li +6
Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities across diverse tasks, yet they lag significantly behind humans in spatial reasoning. We investiga…
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
Yifan Niu, Ziqi Gao, Tingyang Xu +5
Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading…
Large Language-Geometry Model: When LLM meets Equivariance
Zongzhao Li, Jiacheng Cen, Bing Su +4
Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs)…
A Survey of Graph Transformers: Architectures, Theories and Applications
Chaohao Yuan, Kangfei Zhao, Ercan Engin Kuruoglu +6
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-sm…
Natural Language-Assisted Multi-modal Medication Recommendation
Jie Tan, Yu Rong, Kangfei Zhao +5
Combinatorial medication recommendation(CMR) is a fundamental task of healthcare, which offers opportunities for clinical physicians to provide more precise prescriptions for patie…
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han, Jiacheng Cen, Liming Wu +13
Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physi…
Step-On-Feet Tuning: Scaling Self-Alignment of LLMs via Bootstrapping
Haoyu Wang, Guozheng Ma, Ziqiao Meng +9
Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and…
SEGNO: Generalizing Equivariant Graph Neural Networks with Physical Inductive Biases
Yang Liu, Jiashun Cheng, Haihong Zhao +5
Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalizatio…
Structure-Aware DropEdge Towards Deep Graph Convolutional Networks
Jiaqi Han, Wenbing Huang, Yu Rong +3
It has been discovered that Graph Convolutional Networks (GCNs) encounter a remarkable drop in performance when multiple layers are piled up. The main factor that accounts for why…
Towards Controllable Diffusion Models via Reward-Guided Exploration
Hengtong Zhang, Tingyang Xu
By formulating data samples' formation as a Markov denoising process, diffusion models achieve state-of-the-art performances in a collection of tasks. Recently, many variants of di…
Decision Support System for Chronic Diseases Based on Drug-Drug Interactions
Tian Bian, Yuli Jiang, Jia Li +6
Many patients with chronic diseases resort to multiple medications to relieve various symptoms, which raises concerns about the safety of multiple medication use, as severe drug-dr…
Human Mobility Modeling During the COVID-19 Pandemic via Deep Graph Diffusion Infomax
Yang Liu, Yu Rong, Zhuoning Guo +4
Non-Pharmaceutical Interventions (NPIs), such as social gathering restrictions, have shown effectiveness to slow the transmission of COVID-19 by reducing the contact of people. To…
Handling Missing Data via Max-Entropy Regularized Graph Autoencoder
Ziqi Gao, Yifan Niu, Jiashun Cheng +6
Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation…
Towards Complete-View and High-Level Pose-based Gait Recognition
Honghu Pan, Yongyong Chen, Tingyang Xu +2
The model-based gait recognition methods usually adopt the pedestrian walking postures to identify human beings. However, existing methods did not explicitly resolve the large intr…
MDM: Molecular Diffusion Model for 3D Molecule Generation
Lei Huang, Hengtong Zhang, Tingyang Xu +1
Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diff…
Similarity-aware Positive Instance Sampling for Graph Contrastive Pre-training
Xueyi Liu, Yu Rong, Tingyang Xu +3
Graph instance contrastive learning has been proved as an effective task for Graph Neural Network (GNN) pre-training. However, one key issue may seriously impede the representative…
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction
Kuangqi Zhou, Kaixin Wang, Jiashi Feng +3
How to accurately predict the properties of molecules is an essential problem in AI-driven drug discovery, which generally requires a large amount of annotation for training deep l…