Pratyush Tiwary

According to our database, Pratyush Tiwary authored at least 12 papers between 2021 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVE.

Bodhi P. Vani, Akashnathan Aranganathan, Pratyush Tiwary

J. Chem. Inf. Model., 2024

Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention.

Zachary Smith, Michael Strobel, Bodhi P. Vani, Pratyush Tiwary

J. Chem. Inf. Model., 2024

A survey of probabilistic generative frameworks for molecular simulations.

Richard John, Lukas Herron, Pratyush Tiwary

CoRR, 2024

Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics.

Ziyue Zou, Dedi Wang, Pratyush Tiwary

CoRR, 2024

Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena.

Pratyush Tiwary, Lukas Herron, Richard John, Suemin Lee, Disha Sanwal, Ruiyu Wang

CoRR, 2024

2023

Enhanced sampling of Crystal Nucleation with Graph Representation Learnt Variables.

Ziyue Zou, Pratyush Tiwary

CoRR, 2023

Enhanced Sampling with Machine Learning: A Review.

Shams Mehdi, Zachary Smith, Lukas Herron, Ziyue Zou, Pratyush Tiwary

CoRR, 2023

2022

Introducing dynamical constraints into representation learning.

Dedi Wang, Yihang Wang, Luke Evans, Pratyush Tiwary

CoRR, 2022

Computing committors via Mahalanobis diffusion maps with enhanced sampling data.

Luke Evans, Maria K. Cameron, Pratyush Tiwary

CoRR, 2022

Thermodynamics of Interpretation.

Shams Mehdi, Pratyush Tiwary

CoRR, 2022

Path sampling of recurrent neural networks by incorporating known physics.

Sun-Ting Tsai, Eric Fields, Pratyush Tiwary

CoRR, 2022

2021

Computing committors in collective variables via Mahalanobis diffusion maps.

Luke Evans, Maria K. Cameron, Pratyush Tiwary

CoRR, 2021