57 citations · 99 across the 12 of their papers we have counts for
13 papers
Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics
Lianhao Zhou, Hongyi Ling, Cong Fu +14
Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous sys…
A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +8
Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theor…
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations
Yuchao Lin, Cong Fu, Zachary Krueger +6
-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor…
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +6
Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obt…
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson +2
Structure-based drug design (SBDD) is crucial for developing specific and effective therapeutics against protein targets but remains challenging due to complex protein-ligand inter…
SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations
Xuan Zhang, Jacob Helwig, Yuchao Lin +4
We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dy…
Complete and Efficient Graph Transformers for Crystal Material Property Prediction
Keqiang Yan, Cong Fu, Xiaofeng Qian +2
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crys…
Group Equivariant Fourier Neural Operators for Partial Differential Equations
Jacob Helwig, Xuan Zhang, Cong Fu +3
We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on th…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Lattice Convolutional Networks for Learning Ground States of Quantum Many-Body Systems
Cong Fu, Xuan Zhang, Huixin Zhang +3
Deep learning methods have been shown to be effective in representing ground-state wave functions of quantum many-body systems. Existing methods use convolutional neural networks (…
Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks
Meng Liu, Cong Fu, Xuan Zhang +7
Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical proper…
DIG: A Turnkey Library for Diving into Graph Deep Learning Research
Meng Liu, Youzhi Luo, Limei Wang +13
Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementin…
Collaborative Policy Learning for Open Knowledge Graph Reasoning
Cong Fu, Tong Chen, Meng Qu +2
In recent years, there has been a surge of interests in interpretable graph reasoning methods. However, these models often suffer from limited performance when working on sparse an…