Enhanced Sampling with Machine Learning: A Review. - Shams Mehdi; Zachary Smith; Lukas Herron; Ziyue Zou; Pratyush Tiwary (CoRR, 2023)

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)

A survey of probabilistic generative frameworks for molecular simulations. - Richard John; Lukas Herron; Pratyush Tiwary (CoRR, 2024)

Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data. - Yunrui Qiu; Richard John; Lukas Herron; Pratyush Tiwary (CoRR, 2025)