SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations

1 code implementation • 28 Mar 2024 • Xuan Zhang, Jacob Helwig, Yuchao Lin, Yaochen Xie, Cong Fu, Stephan Wojtowytsch, Shuiwang Ji

While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance.

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

1 code implementation • 17 Jul 2023 • Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Haiyang Yu, Yuqing Xie, Xiang Fu, Alex Strasser, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik Bekkers, Michael Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, Shuiwang Ji

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences.

Out-of-Distribution Generalization Transfer Learning +1

Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction

1 code implementation • 12 Jun 2023 • Yuchao Lin, Keqiang Yan, Youzhi Luo, Yi Liu, Xiaoning Qian, Shuiwang Ji

This is enabled by our approximations of infinite potential summations, where we extend the Ewald summation for several potential series approximations with provable error bounds.

Band Gap Formation Energy +2

Periodic Graph Transformers for Crystal Material Property Prediction

2 code implementations • 23 Sep 2022 • Keqiang Yan, Yi Liu, Yuchao Lin, Shuiwang Ji

Our Matformer is designed to be invariant to periodicity and can capture repeating patterns explicitly.

Band Gap Formation Energy +2

ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs

1 code implementation • 17 Jun 2022 • Limei Wang, Yi Liu, Yuchao Lin, Haoran Liu, Shuiwang Ji

To incorporate 3D information completely and efficiently, we propose a novel message passing scheme that operates within 1-hop neighborhood.

Drug Discovery