125 citations · 128 across the 5 of their papers we have counts for
13 papers
Quantifying Energetic and Entropic Pathways in Molecular Systems
E. R. Beyerle, Shams Mehdi, Pratyush Tiwary
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good…
Influence of long range forces on the transition states and dynamics of NaCl ion-pair dissociation in water
Dedi Wang, Renjie Zhao, John D. Weeks +1
We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long range Coulomb interactions and for a well chosen refe…
Towards automated sampling of polymorph nucleation and free energies with SGOOP and metadynamics
Ziyue Zou, Sun-Ting Tsai, Pratyush Tiwary
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understan…
SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations
Sun-Ting Tsai, Zachary Smith, Pratyush Tiwary
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in s…
State Predictive Information Bottleneck
Dedi Wang, Pratyush Tiwary
The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensio…
Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network
Sun-Ting Tsai, En-Jui Kuo, Pratyush Tiwary
Recurrent neural networks (RNNs) have led to breakthroughs in natural language processing and speech recognition, wherein hundreds of millions of people use such tools on a daily b…