Gao, Nicholas

13 publications

FnTML 2025 Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems 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, Alex Strasser, Haiyang Yu, Yuqing Xie, Xiang Fu, 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 J. Bekkers, Michael M. Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi S. Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess E. Smidt, Shuiwang Ji

ICLR 2025 Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao, Eike Eberhard, Stephan Günnemann

ICLR 2025 Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann

ICLRW 2025 On Learning Quasi-Lagrangian Turbulence Artur P. Toshev, Teodor Kalinov, Nicholas Gao, Stephan Günnemann, Nikolaus A. Adams

ICMLW 2024 Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann

NeurIPS 2024 Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations Nicholas Gao, Stephan Günnemann

ICLRW 2024 On Representing Electronic Wave Functions with Sign Equivariant Neural Networks Nicholas Gao, Stephan Günnemann

ICML 2023 Ewald-Based Long-Range Message Passing for Molecular Graphs Arthur Kosmala, Johannes Gasteiger, Nicholas Gao, Stephan Günnemann

ICML 2023 Generalizing Neural Wave Functions Nicholas Gao, Stephan Günnemann

ICLR 2023 Sampling-Free Inference for Ab-Initio Potential Energy Surface Networks Nicholas Gao, Stephan Günnemann

ICML 2023 Uncertainty Estimation for Molecules: Desiderata and Methods Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann

ICLR 2022 Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions Nicholas Gao, Stephan Günnemann

NeurIPS 2020 Fast and Flexible Temporal Point Processes with Triangular Maps Oleksandr Shchur, Nicholas Gao, Marin Biloš, Stephan Günnemann