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Thomas F. Miller

California Institute of Technology

52H-index
276Paper Count
9.2KCitation Count
Published Papers 120
Publication Date
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State-specific protein-ligand complex structure prediction with a multiscale deep generative model
errNATURE MACHINE INTELLIGENCE
IF23.9
err2024-02-12
err16
PREAI
errQiao, Zhuoran; Nie, Weili; Vahdat, Arash; Miller, Thomas F.; Anandkumar, Animashree
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Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-10-21
err7
errOAAI
errCheng, Lixue; Sun, Jiace; Deustua, J. Emiliano; Bhethanabotla, Vignesh C.; Miller, Thomas F., III
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#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
errINTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
IF2.5
err2022-10-02
err36
errOAAI
errDommer, Abigail; Casalino, Lorenzo; Kearns, Fiona; Rosenfeld, Mia; Wauer, Nicholas; Ahn, Surl-Hee; Russo, John; Oliveira, Sofia; Morris, Clare; Bogetti, Anthony; Trifan, Anda; Brace, Alexander; Sztain, Terra; Clyde, Austin; Ma, Heng; Chennubhotla, Chakra; Lee, Hyungro; Turilli, Matteo; Khalid, Syma; Tamayo-Mendoza, Teresa; Welborn, Matthew; Christensen, Anders; Smith, Daniel Ga; Qiao, Zhuoran; Sirumalla, Sai K.; O'Connor, Michael; Manby, Frederick; Anandkumar, Anima; Hardy, David; Phillips, James; Stern, Abraham; Romero, Josh; Clark, David; Dorrell, Mitchell; Maiden, Tom; Huang, Lei; McCalpin, John; Woods, Christopher; Gray, Alan; Williams, Matt; Barker, Bryan; Rajapaksha, Harinda; Pitts, Richard; Gibbs, Tom; Stone, John; Zuckerman, Daniel M.; Mulholland, Adrian J.; Miller, Thomas, III; Jha, Shantenu; Ramanathan, Arvind; Chong, Lillian; Amaro, Rommie E.
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Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-09-08
err2
errOAAI
errSun, Jiace; Cheng, Lixue; Miller, Thomas F.
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Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2022-07-28
err44
errOAAI
errQiao, Zhuoran; Christensen, Anders S.; Welborn, Matthew; Manby, Frederick R.; Anandkumar, Anima; Miller, Thomas F., III
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Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-07-20
err13
errOAAI
errCheng, Lixue; Sun, Jiace; Miller, Thomas F., III
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Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-04-07
err13
errOAAI
errBegusic, Tomislav; Tao, Xuecheng; Blake, Geoffrey A.; Miller, Thomas F., III
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Coordination of-1 programmed ribosomal frameshifting by transcript and nascent chain features revealed by deep mutational scanning
errNUCLEIC ACIDS RESEARCH
IF13.1
err2021-12-06
err13
errOAAI
errCarmody, Patrick J.; Zimmer, Matthew H.; Kuntz, Charles P.; Harrington, Haley R.; Duckworth, Kate E.; Penn, Wesley D.; Mukhopadhyay, Suchetana; Miller, Thomas F., III; Schlebach, Jonathan P.
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OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-11-23
err57
errOAAI
errChristensen, Anders S.; Sirumalla, Sai Krishna; Qiao, Zhuoran; O'Connor, Michael B.; Smith, Daniel G. A.; Ding, Feizhi; Bygrave, Peter J.; Anandkumar, Animashree; Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F., III
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Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers
errCHEMISTRY OF MATERIALS
IF7
err2021-08-06
err16
errOAAI
errRawlings, Dakota; Lee, Dongwook; Kim, Jeongmin; Magdau, Ioan-Bogdan; Pace, Gordon; Richardson, Peter M.; Thomas, Elayne M.; Danielsen, Scott P. O.; Tolbert, Sarah H.; Miller, Thomas F., III; Seshadri, Ram; Segalman, Rachel A.
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Stern and Diffuse Layer Interactions during Ionic Strength Cycling
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-08-05
err27
errOAAI
errMa, Emily; Kim, Jeongmin; Chang, HanByul; Ohno, Paul E.; Jodts, Richard J.; Miller, Thomas F., III; Geiger, Franz M.
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Force transduction creates long-ranged coupling in ribosomes stalled by arrest peptides
errBIOPHYSICAL JOURNAL
IF3.1
err2021-06-01
err9
errOAAI
errZimmer, Matthew H.; Niesen, Michiel J. M.; Miller, Thomas F.
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errSave
Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2021-04-22
err58
errOAAI
errXiong, Shuoyan; Shoshani, Manar M.; Zhang, Xinglong; Spinney, Heather A.; Nett, Alex J.; Henderson, Briana S.; Miller, Thomas F., III; Agapie, Theodor
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Analytical gradients for molecular-orbital-based machine learning
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-25
err11
errOAAI
errLee, Sebastian J. R.; Husch, Tamara; Ding, Feizhi; Miller, Thomas F.
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Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling
errMACROMOLECULES
IF5.2
err2021-03-18
err12
errOAAI
errMagdau, Ioan-Bogdan; Miller, Thomas F.
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Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-02-19
err8
errOAAI
errKim, Jeongmin; Savoie, Brett M.; Miller, Thomas F., III
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Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-02-12
err44
errOAAI
errHusch, Tamara; Sun, Jiace; Cheng, Lixue; Lee, Sebastian J. R.; Miller, Thomas F., III
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errSave
Residue-by-residue analysis of cotranslational membrane protein integration in vivo
errELIFE
IF0
err2021-02-08
err22
errOAAI
errNicolaus, Felix; Metola, Ane; Mermans, Daphne; Liljenstrom, Amanda; Krc, Ajda; Abdullahi, Salmo Mohammed; Zimmer, Matthew; Miller, Thomas F., III; von Heijne, Gunnar
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A generalized class of strongly stable and dimension-free T-RPMD integrators
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-01-08
err10
errOAAI
errRosa-Raices, Jorge L.; Sun, Jiace; Bou-Rabee, Nawaf; Miller, Thomas F., III
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errSave
The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2020-11-05
err1
errOAAI
errFerguson, Andrew L.; Hachmann, Johannes; Miller, Thomas F.; Pfaendtner, Jim
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Research Directions

No research directions
Co-authors
Cooperation Journals
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
M
Michele Parrinello
H-index: 155 · Papers: 924
R
Robert H. Grubbs
H-index: 151 · Papers: 1.4K
W
William H. Miller
H-index: 129 · Papers: 960
H
Harry B. Gray
H-index: 123 · Papers: 1.3K
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