57 citations · 183 across the 15 of their papers we have counts for
15 papers
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…
Genetic InfoMax: Exploring Mutual Information Maximization in High-Dimensional Imaging Genetics Studies
Yaochen Xie, Ziqian Xie, Sheikh Muhammad Saiful Islam +2
Genome-wide association studies (GWAS) are used to identify relationships between genetic variations and specific traits. When applied to high-dimensional medical imaging data, a k…
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…
3D Molecular Geometry Analysis with 2D Graphs
Zhao Xu, Yaochen Xie, Youzhi Luo +7
Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationall…
Task-Agnostic Graph Explanations
Yaochen Xie, Sumeet Katariya, Xianfeng Tang +4
Graph Neural Networks (GNNs) have emerged as powerful tools to encode graph-structured data. Due to their broad applications, there is an increasing need to develop tools to explai…
Self-Supervised Representation Learning via Latent Graph Prediction
Yaochen Xie, Zhao Xu, Shuiwang Ji
Self-supervised learning (SSL) of graph neural networks is emerging as a promising way of leveraging unlabeled data. Currently, most methods are based on contrastive learning adapt…
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs
Zhao Xu, Youzhi Luo, Xuan Zhang +7
Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies…
Group Contrastive Self-Supervised Learning on Graphs
Xinyi Xu, Cheng Deng, Yaochen Xie +1
We study self-supervised learning on graphs using contrastive methods. A general scheme of prior methods is to optimize two-view representations of input graphs. In many studies, a…
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…
Self-Supervised Learning of Graph Neural Networks: A Unified Review
Yaochen Xie, Zhao Xu, Jingtun Zhang +2
Deep models trained in supervised mode have achieved remarkable success on a variety of tasks. When labeled samples are limited, self-supervised learning (SSL) is emerging as a new…
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery
Zhengyang Wang, Meng Liu, Youzhi Luo +8
Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predict…
Augmented Equivariant Attention Networks for Microscopy Image Reconstruction
Yaochen Xie, Yu Ding, Shuiwang Ji
It is time-consuming and expensive to take high-quality or high-resolution electron microscopy (EM) and fluorescence microscopy (FM) images. Taking these images could be even invas…
Noise2Same: Optimizing A Self-Supervised Bound for Image Denoising
Yaochen Xie, Zhengyang Wang, Shuiwang Ji
Self-supervised frameworks that learn denoising models with merely individual noisy images have shown strong capability and promising performance in various image denoising tasks.…
Global Voxel Transformer Networks for Augmented Microscopy
Zhengyang Wang, Yaochen Xie, Shuiwang Ji
Advances in deep learning have led to remarkable success in augmented microscopy, enabling us to obtain high-quality microscope images without using expensive microscopy hardware a…