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Thomas F. Miller III
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2020 – today
- 2024
- [j2]Zhuoran Qiao
, Weili Nie, Arash Vahdat, Thomas F. Miller III
, Animashree Anandkumar
:
State-specific protein-ligand complex structure prediction with a multiscale deep generative model. Nat. Mac. Intell. 6(2): 195-208 (2024) - 2023
- [j1]Abigail C. Dommer, Lorenzo Casalino
, Fiona L. Kearns, Mia Rosenfeld
, Nicholas Wauer, Surl-Hee Ahn
, John Russo
, A. Sofia F. Oliveira
, Clare Morris
, Anthony T. Bogetti, Anda Trifan, Alexander Brace
, Terra Sztain, Austin Clyde, Heng Ma, S. Chakra Chennubhotla, Hyungro Lee
, Matteo Turilli
, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders S. Christensen, Daniel G. A. Smith, Zhuoran Qiao
, Sai K. Sirumalla
, Michael O'Connor, Frederick R. Manby, Anima Anandkumar
, David J. Hardy, James C. Phillips
, Abraham C. Stern, Josh Romero, David Clark, Mitchell Dorrell
, Tom Maiden, Lei Huang, John D. McCalpin
, Christopher J. Woods
, Alan Gray, Matt Williams
, Bryan Barker, Harinda Rajapaksha, Richard Pitts
, Tom Gibbs, John E. Stone
, Daniel M. Zuckerman
, Adrian J. Mulholland
, Thomas F. Miller III, Shantenu Jha
, Arvind Ramanathan
, Lillian T. Chong
, Rommie E. Amaro
:
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. Int. J. High Perform. Comput. Appl. 37(1): 28-44 (2023) - [d1]Zhuoran Qiao
, Weili Nie, Arash Vahdat, Thomas F. Miller III
, Animashree Anandkumar
:
NeuralPLexer evaluation datasets and predictions. Zenodo, 2023 - 2022
- [i12]Lixue Cheng, Jiace Sun, Thomas F. Miller III:
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space. CoRR abs/2204.09831 (2022) - [i11]Jiace Sun, Lixue Cheng, Thomas F. Miller III:
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning. CoRR abs/2205.15510 (2022) - [i10]Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, Thomas F. Miller III:
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression. CoRR abs/2207.08317 (2022) - [i9]Zhuoran Qiao, Weili Nie, Arash Vahdat, Thomas F. Miller III, Anima Anandkumar:
Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models. CoRR abs/2209.15171 (2022) - 2021
- [i8]Zhuoran Qiao, Anders S. Christensen, Frederick R. Manby, Matthew Welborn, Anima Anandkumar, Thomas F. Miller III:
UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry. CoRR abs/2105.14655 (2021) - [i7]Jiace Sun, Lixue Cheng, Thomas F. Miller III:
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process. CoRR abs/2109.09817 (2021) - 2020
- [i6]Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller III:
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features. CoRR abs/2007.08026 (2020) - [i5]Jorge L. Rosa-Raíces, Jiace Sun, Nawaf Bou-Rabee, Thomas F. Miller III:
A generalized class of strongly stable and dimension-free T-RPMD integrators. CoRR abs/2011.01601 (2020) - [i4]Zhuoran Qiao, Feizhi Ding, Matthew Welborn, Peter J. Bygrave, Daniel G. A. Smith, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller III:
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces. CoRR abs/2011.02680 (2020)
2010 – 2019
- 2019
- [i3]Lixue Cheng, Matthew Welborn, Thomas F. Miller III:
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules. CoRR abs/1901.03309 (2019) - [i2]Lixue Cheng, Nikola B. Kovachki, Matthew Welborn, Thomas F. Miller III:
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning. CoRR abs/1909.02041 (2019) - [i1]Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller III:
Dimension-free path-integral molecular dynamics without preconditioning. CoRR abs/1911.00931 (2019)
Coauthor Index
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last updated on 2024-08-03 20:14 CEST by the dblp team
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