Nicholas Gao

27 papers A* 10Misc 1Journal 16
YearRankTypeTitle / Venue / Authors
2026 J jnl
Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State.
CoRR
Nicholas Gao, Till Grutschus, Frank Noé, Stephan Günnemann
2025 J jnl
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems.
CoRR
Michael Scherbela, Nicholas Gao, Philipp Grohs, Stephan Günnemann
2025 J jnl
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking.
CoRR
Adam Foster, Zeno Schätzle, P. Bernát Szabó, Lixue Cheng, Jonas Köhler, Gino Cassella, Nicholas Gao, Jiawei Li, Frank Noé, Jan Hermann
2025 J jnl
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.
Found. Trends Mach. Learn.
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
2025 A* conf
Learning Equivariant Non-Local Electron Density Functionals.
ICLR
Nicholas Gao, Eike Eberhard, Stephan Günnemann
2025 A* conf
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space.
ICLR
Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann
2024 J jnl
Learning Equivariant Non-Local Electron Density Functionals.
CoRR
Nicholas Gao, Eike Eberhard, Stephan Günnemann
2024 J jnl
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space.
CoRR
Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann
2024 A* conf
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations.
NeurIPS
Nicholas Gao, Stephan Günnemann
2024 J jnl
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations.
CoRR
Nicholas Gao, Stephan Günnemann
2024 J jnl
On Representing Electronic Wave Functions with Sign Equivariant Neural Networks.
CoRR
Nicholas Gao, Stephan Günnemann
2023 J jnl
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.
CoRR
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 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
2023 A* conf
Ewald-based Long-Range Message Passing for Molecular Graphs.
ICML
Arthur Kosmala, Johannes Gasteiger, Nicholas Gao, Stephan Günnemann
2023 J jnl
Ewald-based Long-Range Message Passing for Molecular Graphs.
CoRR
Arthur Kosmala, Johannes Gasteiger, Nicholas Gao, Stephan Günnemann
2023 A* conf
Generalizing Neural Wave Functions.
ICML
Nicholas Gao, Stephan Günnemann
2023 J jnl
Generalizing Neural Wave Functions.
CoRR
Nicholas Gao, Stephan Günnemann
2023 A* conf
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks.
ICLR
Nicholas Gao, Stephan Günnemann
2023 A* conf
Uncertainty Estimation for Molecules: Desiderata and Methods.
ICML
Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann
2023 J jnl
Uncertainty Estimation for Molecules: Desiderata and Methods.
CoRR
Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann
2022 A* conf
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions.
ICLR
Nicholas Gao, Stephan Günnemann
2022 Misc conf
Quantum Robustness Verification: A Hybrid Quantum-Classical Neural Network Certification Algorithm.
QCE
Nicola Franco, Tom Wollschläger, Nicholas Gao, Jeanette Miriam Lorenz, Stephan Günnemann
2022 J jnl
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks.
CoRR
Nicholas Gao, Stephan Günnemann
2021 J jnl
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions.
CoRR
Nicholas Gao, Stephan Günnemann
2020 A* conf
Fast and Flexible Temporal Point Processes with Triangular Maps.
NeurIPS
Oleksandr Shchur, Nicholas Gao, Marin Bilos, Stephan Günnemann
2020 J jnl
Fast and Flexible Temporal Point Processes with Triangular Maps.
CoRR
Oleksandr Shchur, Nicholas Gao, Marin Bilos, Stephan Günnemann
2020 A* conf
High-Dimensional Similarity Search with Quantum-Assisted Variational Autoencoder.
KDD
Nicholas Gao, Max Wilson, Thomas Vandal, Walter Vinci, Ramakrishna R. Nemani, Eleanor Gilbert Rieffel
2020 J jnl
High-Dimensional Similarity Search with Quantum-Assisted Variational Autoencoder.
CoRR
Nicholas Gao, Max Wilson, Thomas Vandal, Walter Vinci, Ramakrishna R. Nemani, Eleanor Gilbert Rieffel