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Pratyush Tiwary

University of Maryland

38H-index
193Paper Count
1.0WCitation Count
Published Papers 75
Publication Date
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Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-23
err0
errOAAI
errRommie E. Amaro; Victor Batista; Jochen Blumberger; Yee Siew Choong; Clémence Corminboeuf; Zoe Cournia; Qiang Cui; Marco De Vivo; Francesco A. Evangelista; Yi Qin Gao; Debashree Ghosh; Xiao He; Olexandr Isayev; Syma Khalid; Johannes Kirchmair; John R. Kitchin; Haiyan Liu; Kevin J. Naidoo; Duc Nguyen; Ariane Nunes Alves; Giulia Palermo; Brett Savoie; Thereza A. Soares; Pratyush Tiwary; Guowei Wei; Xiao Zheng; Tong Zhu; Kenneth M. Merz Jr.; Laura Gagliardi
errShare
errSave
The future of artificial intelligence and the mathematical and physical sciences (AI+MPS)*
errmachine learning: science and technology
IF0
err2026-03-24
err0
errOAAI
errAndrew Ferguson; Marisa LaFleur; Lars Ruthotto; Jesse Thaler; Yuan-Sen Ting; Pratyush Tiwary; Soledad Villar
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errSave
Machine Learning Driven Advances in Molecular Dynamics of Bulk and Interfacial Aqueous Systems
errChemical Reviews
IF55.8
err2026-03-04
err0
PREAI
errRuiyu Wang; Vanessa J. Meraz; Pratyush Tiwary
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errSave
Latent thermodynamic flows: unified representation learning and generative modeling of temperature-dependent behaviors from limited data
errchem. sci.
IF0
err2026-01-03
err0
errOAAI
errYunrui Qiu; Richard John; Lukas Herron; Pratyush Tiwary
errShare
errSave
Toward Automated Physics-Based Absolute Drug Residence Time Predictions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errSmith, Zachary; Branduardi, Davide; Lupyan, Dmitry; D'arrigo, Giulia; Tiwary, Pratyush; Wang, Lingle; Krilov, Goran
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errSave
Editorial overview: Artificial intelligence methodologies in structural biology
errCurrent Opinion in Structural Biology
IF7
err2025-09-13
err0
PREAI
errChaok Seok; Pratyush Tiwary
errShare
errSave
af2rave: protein ensemble generation with physics-based sampling
errDigital Discovery
IF5.6
err2025-07-26
err0
errOAAI
errDa Teng; Vanessa J. Meraz; Akashnathan Aranganathan; Xinyu Gu; Pratyush Tiwary
errShare
errSave
Machine Learning-Augmented Molecular Dynamics Simulations (MD) Reveal Insights Into the Disconnect Between Affinity and Activation of ZTP Riboswitch Ligands
errAngewandte Chemie International Edition
IF0
err2025-06-22
err0
errOAAI
errChristopher R. Fullenkamp; Shams Mehdi; Christopher P. Jones; Logan Tenney; Patricio Pichling; Peri R. Prestwood; Adrian R. Ferré-D'Amaré; Pratyush Tiwary; John S. Schneekloth
errShare
errSave
Enhanced polymorph metastability drives glycine nucleation in aqueous salt solutions
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2025-04-07
err0
errOAAI
errWang, RY; Tiwary, P
errShare
errSave
Modeling Boltzmann-weighted structural ensembles of proteins using artificial intelligence-based methods
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2025-04-01
err0
errOAAI
errAranganathan, Akashnathan; Gu, Xinyu; Wang, Dedi; Vani, Bodhi P.; Tiwary, Pratyush
errShare
errSave
A comparison of probabilistic generative frameworks for molecular simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-21
err0
PREAI
errJohn, Richard; Herron, Lukas; Tiwary, Pratyush
errShare
errSave
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-07
err1
PREAI
errTribello, Gareth A.; Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Armstrong, Blake I.; Arsiccio, Andrea; Aureli, Simone; Ballabio, Federico; Bernetti, Mattia; Bonati, Luigi; Brookes, Samuel G. H.; Brotzakis, Z. Faidon; Capelli, Riccardo; Ceriotti, Michele; Chan, Kam-Tung; Cossio, Pilar; Dasetty, Siva; Donadio, Davide; Ensing, Bernd; Ferguson, Andrew L.; Fraux, Guillaume; Gale, Julian D.; Gervasio, Francesco Luigi; Giorgino, Toni; Herringer, Nicholas S. M.; Hocky, Glen M.; Hoff, Samuel E.; Invernizzi, Michele; Languin-Cattoen, Olivier; Leone, Vanessa; Limongelli, Vittorio; Lopez-Acevedo, Olga; Marinelli, Fabrizio; Febrer Martinez, Pedro; Masetti, Matteo; Mehdi, Shams; Michaelides, Angelos; Murtada, Mhd Hussein; Parrinello, Michele; Piaggi, Pablo M.; Pietropaolo, Adriana; Pietrucci, Fabio; Pipolo, Silvio; Pritchard, Claire; Raiteri, Paolo; Raniolo, Stefano; Rapetti, Daniele; Rizzi, Valerio; Rydzewski, Jakub; Salvalaglio, Matteo; Schran, Christoph; Seal, Aniruddha; Shayesteh Zadeh, Armin; Silva, Tomas F. D.; Spiwok, Vojtech; Stirnemann, Guillaume; Sucerquia, Daniel; Tiwary, Pratyush; Valsson, Omar; Vendruscolo, Michele; Voth, Gregory A.; White, Andrew D.; Wu, Jiangbo
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errSave
A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err1
errOAAI
errZou, Ziyue; Wang, Dedi; Tiwary, Pratyush
errShare
errSave
Thoughts for the future
errNATURE CHEMICAL BIOLOGY
IF13.7
err2024-12-24
err0
PREAI
errAlkhalaf, Lona M.; Arrowsmith, Cheryl; Balskus, Emily P.; Bergamini, Giovanna; Bhandari, Rashna; Chang, Christopher J.; Chen, Peng; Chen, Xing; Ciulli, Alessio; Cricco, Julia A.; Davis, Benjamin G.; Delbianco, Martina; Dudareva, Natalia; Dueber, Erin; Ferguson, Fleur; de Giuseppe, Priscila Oliveira; Hamachi, Itaru; Hammond, Ming Chen; Hatzios, Stavroula K.; Do Heo, Won; Janet, Jon Paul; Kamat, Siddhesh S.; Knapp, Stefan; Krishnan, Yamuna; Lang, Kathrin; Laraia, Luca; Leveson-Gower, Reuben B.; Li, Xiang David; Liu, David R.; Liu, Mo-Fang; London, Nir; Mahanta, Nilkamal; Mayor-Ruiz, Cristina; Muir, Tom; Murakami, Mario Tyago; Rhee, Hyun-Woo; Robers, Matt; Satz, Alex; Schulman, Brenda A.; Shen, Ben; Shoichet, Brian; Strauss, Erick; Suzuki, Tsutomu; Tiwary, Pratyush; Waldmann, Herbert; Ward, Thomas R.; Weeks, Amy; Weerapana, Eranthie; Winter, Georg
errShare
errSave
Inferring phase transitions and critical exponents from limited observations with thermodynamic maps
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2024-12-16
err0
errOAAI
errHerron, Lukas; Mondal, Kinjal; Schneekloth, John S.; Tiwary, Pratyush
errShare
errSave
Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning-Based Information Bottleneck
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-26
err2
errOAAI
errWang, Dedi; Tiwary, Pratyush
errShare
errSave
Editorial: Developments of Theoretical and Computational Chemistry Methods in Asia
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-13
err0
errOAAI
errCui, Qiang; Gao, YiQin; Kurashige, Yuki; Tiwary, Pratyush
errShare
errSave
Calculating Protein-Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-11
err6
errOAAI
errLee, Suemin; Wang, Dedi; Seeliger, Markus A.; Tiwary, Pratyush
errShare
errSave
Enhanced Sampling with Machine Learning
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF11.7
err2024-06-28
err22
errOAAI
errMehdi, Shams; Smith, Zachary; Herron, Lukas; Zou, Ziyue; Tiwary, Pratyush
errShare
errSave
Information Bottleneck Approach for Markov Model Construction
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-11
err7
errOAAI
errWang, Dedi; Qiu, Yunrui; Beyerle, Eric R.; Huang, Xuhui; Tiwary, Pratyush
errShare
errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
M
Michele Parrinello
H-index: 155 · Papers: 924
D
David R. Liu
H-index: 124 · Papers: 378
C
Christopher J. Chang
H-index: 121 · Papers: 561
M
Michele Vendruscolo
H-index: 118 · Papers: 1.1K
G
Gregory A. Voth
H-index: 114 · Papers: 985
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