Gao, Nicholas
- Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
2023/07/17 by Xuan Zhang, Zhang, Xuan, Limei Wang +123 · 1 voice · 18 citations
#cs.LG #physics.comp-ph
- An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
2025/06/24 by Adam Foster, Zeno Schätzle, Foster, Adam +17 · 2 voices · 13 citations
Chemistry · Computer Science · #Molecular spectroscopy and chirality #Computational Drug Discovery Methods #Inorganic and Organometallic Chemistry
- Ewald-based Long-Range Message Passing for Molecular Graphs
2023/03/08 by Arthur Kosmala, Kosmala, Arthur, Johannes Gasteiger +5 · 11 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Advanced Electron Microscopy Techniques and Applications #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
- Generalizing Neural Wave Functions
2023/02/08 by Gao, Nicholas, Günnemann, Stephan · 5 citations
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Quantum Physics (quant-ph)
- Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions
2021/10/11 by Nicholas Gao, Gao, Nicholas, Stephan Günnemann +1 · 3 citations
Computer Science · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
- Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems
2025/04/08 by Michael Scherbela, Scherbela, Michael, Nicholas Gao +5 · 1 voice · 7 citations
Materials Science · Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Advanced Chemical Physics Studies #Advanced Electron Microscopy Techniques and Applications
- Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations
2024/05/23 by Nicholas Gao, Gao, Nicholas, Stephan Günnemann +1 · 5 citations
Computer Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Neural Networks and Applications #Quantum Physics (quant-ph)
- Quantum Robustness Verification: A Hybrid Quantum-Classical Neural Network Certification Algorithm
2022/05/02 by Franco, Nicola, Wollschlaeger, Tom, Gao, Nicholas +2 · 2 citations
#FOS: Physical sciences #Quantum Physics (quant-ph)
- Uncertainty Estimation for Molecules: Desiderata and Methods
2023/06/20 by Tom Wollschläger, Wollschläger, Tom, Nicholas Gao +7 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Metabolomics and Mass Spectrometry Studies
- Simulations of state-of-the-art fermionic neural network wave functions with diffusion Monte Carlo
2021/03/23 by Wilson, Max, Gao, Nicholas, Wudarski, Filip +2 · 1 citation
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Physics (quant-ph)
- Learning Equivariant Non-Local Electron Density Functionals
2024/10/10 by Nicholas Gao, Gao, Nicholas, Eike Eberhard +3 · 2 citations
Materials Science · #Electron and X-Ray Spectroscopy Techniques #Machine Learning in Materials Science
- Fast and Flexible Temporal Point Processes with Triangular Maps
2020/06/22 by Shchur, Oleksandr, Gao, Nicholas, Biloš, Marin +1 · 1 citation
#FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space
2024/06/15 by Mohamed Amine Ketata, Ketata, Mohamed Amine, Nicholas Gao +7 · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · #Advanced Graph Neural Networks #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Genetics, Bioinformatics, and Biomedical Research #Graph Theory and Algorithms #Machine Learning (cs.LG)