1 code implementation • 18 Mar 2024 • Keqiang Yan, Cong Fu, Xiaofeng Qian, Xiaoning Qian, Shuiwang Ji
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space.
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.
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.
Ranked #1 on Band Gap on Materials Project
1 code implementation • 6 May 2023 • Cong Fu, Keqiang Yan, Limei Wang, Wing Yee Au, Michael McThrow, Tao Komikado, Koji Maruhashi, Kanji Uchino, Xiaoning Qian, Shuiwang Ji
Proteins are complex biomolecules that perform a variety of crucial functions within living organisms.
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.
Ranked #2 on Band Gap on JARVIS-DFT
no code implementations • 29 Sep 2021 • Meng Liu, Keqiang Yan, Bora Oztekin, Shuiwang Ji
In this work, we propose GraphEBM, a molecular graph generation method via energy-based models (EBMs), as an exploratory work to perform permutation invariant and multi-objective molecule generation.
1 code implementation • 23 Mar 2021 • Meng Liu, Youzhi Luo, Limei Wang, Yaochen Xie, Hao Yuan, Shurui Gui, Haiyang Yu, Zhao Xu, Jingtun Zhang, Yi Liu, Keqiang Yan, Haoran Liu, Cong Fu, Bora Oztekin, Xuan Zhang, Shuiwang Ji
Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning.
no code implementations • 1 Feb 2021 • Youzhi Luo, Keqiang Yan, Shuiwang Ji
We consider the problem of molecular graph generation using deep models.
1 code implementation • ICLR Workshop EBM 2021 • Meng Liu, Keqiang Yan, Bora Oztekin, Shuiwang Ji
We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models.