Tiwary, Pratyush

1. Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
   2018/02/09 by Ribeiro, Joao Marcelo Lamim, Collado, Pablo Bravo, Wang, Yihang +1 · 5 citations
   #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
2. Machine learning approaches for analyzing and enhancing molecular dynamics simulations
   2019/09/25 by Wang, Yihang, Ribeiro, Joao Marcelo Lamim, Tiwary, Pratyush · 4 citations
   #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences
3. Computing committors in collective variables via Mahalanobis diffusion maps
   2021/08/20 by Luke M. Evans, Evans, Luke, Maria Cameron +3 · 4 citations
   Mathematics · Medicine · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Data Analysis #FOS: Mathematics #FOS: Physical sciences #Mathematical and Theoretical Epidemiology and Ecology Models #Numerical Analysis (math.NA) #Statistics and Probability (physics.data-an) #Stochastic processes and statistical mechanics #Theoretical and Computational Physics
4. Inferring phase transitions and critical exponents from limited observations with Thermodynamic Maps
   2023/08/28 by Lukas Herron, Herron, Lukas, Kinjal Mondal +5 · 5 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #Evolutionary Algorithms and Applications #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics #Statistical Mechanics (cond-mat.stat-mech)
5. Enhanced sampling of Crystal Nucleation with Graph Representation Learnt Variables
   2023/10/11 by Zou, Ziyue, Tiwary, Pratyush · 4 citations
   #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech)
6. Thermodynamics-inspired Explanations of Artificial Intelligence
   2022/06/27 by Mehdi, Shams, Tiwary, Pratyush · 3 citations
   #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Statistical Mechanics (cond-mat.stat-mech)
7. Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics
   2024/09/18 by Zou, Ziyue, Wang, Dedi, Tiwary, Pratyush · 6 citations
   #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
8. Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena
   2024/09/04 by Pratyush Tiwary, Lukas Herron, Tiwary, Pratyush +9 · 5 voices · 1 citation
   #cond-mat.stat-mech #cond-mat.dis-nn #cs.LG #physics.chem-ph
9. SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations
   2021/04/28 by Tsai, Sun-Ting, Smith, Zachary, Tiwary, Pratyush · 2 citations
   #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech)
10. Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck
    2021/12/21 by Mehdi, Shams, Wang, Dedi, Pant, Shashank +1 · 2 citations
    #Biological Physics (physics.bio-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
11. PLUMED Tutorials: a collaborative, community-driven learning ecosystem
    2024/11/29 by Gareth A. Tribello, Massimiliano Bonomi, Tribello, Gareth A. +124 · 1 voice · 5 citations
    Computer Science · Decision Sciences · Engineering · Psychology · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Innovative Teaching and Learning Methods #Open Education and E-Learning #Physics Education (physics.ed-ph)
12. From latent dynamics to meaningful representations
    2022/09/02 by Dedi Wang, Yihang Wang, Wang, Dedi +5 · 2 citations
    Physics and Astronomy · Computer Science · #Model Reduction and Neural Networks #Gaussian Processes and Bayesian Inference #Generative Adversarial Networks and Image Synthesis
13. Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck based Enhanced Sampling
    2024/04/26 by Vanessa J. Meraz, Ziyue Zou, Meraz, Vanessa J. +3 · 2 citations
    Computer Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Neural Networks and Applications #Soft Condensed Matter (cond-mat.soft)
14. Influence of long range forces on the transition states and dynamics of NaCl ion-pair dissociation in water
    2021/10/11 by Dedi Wang, Wang, Dedi, Renjie Zhao +5 · 1 citation
    Physics and Astronomy · Chemistry · #Spectroscopy and Quantum Chemical Studies #Electrostatics and Colloid Interactions #Electrochemical Analysis and Applications
15. A survey of probabilistic generative frameworks for molecular simulations
    2024/11/14 by Richard S. John, John, Richard, Lukas Herron +3 · 1 citation
    Biochemistry, Genetics and Molecular Biology · #DNA and Biological Computing #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Computer and information sciences #FOS: Physical sciences #Gene Regulatory Network Analysis #Machine Learning (cs.LG) #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
16. Inferring the Isotropic-nematic Phase Transition with Generative Machine Learning
    2024/10/28 by Eric R. Beyerle, Pratyush Tiwary, Beyerle, Eric R. +1 · 1 citation
    Materials Science · Engineering · #Liquid Crystal Research Advancements #Advanced Optical Imaging Technologies #Optical Polarization and Ellipsometry
17. An Information Bottleneck Approach for Markov Model Construction
    2024/04/03 by Dedi Wang, Wang, Dedi, Yunrui Qiu +7 · 1 citation
    Computer Science · #Bayesian Modeling and Causal Inference #Biological Physics (physics.bio-ph) #FOS: Physical sciences