Thomas F. Miller III

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 13

Top Topics

Gaussian Process

Molecular Dynamics

Top Venues

Nat. Mac. Intell.

Publications

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) (2024)
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 (2022)
Lixue Cheng, Jiace Sun, Thomas F. Miller III
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space. CoRR (2022)
Zhuoran Qiao, Weili Nie, Arash Vahdat, Thomas F. Miller III, Anima Anandkumar
Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models. CoRR (2022)
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 (2022)
Jiace Sun, Lixue Cheng, Thomas F. Miller III
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process. CoRR (2021)
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 (2021)
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 (2020)
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 (2020)
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 (2020)
Lixue Cheng, Matthew Welborn, Thomas F. Miller III
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules. CoRR (2019)
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 (2019)
Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller III
Dimension-free path-integral molecular dynamics without preconditioning. CoRR (2019)