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

Enhanced sampling of Crystal Nucleation with Graph Representation Learnt Variables. - Ziyue Zou; Pratyush Tiwary (CoRR, 2023)

Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics. - Ziyue Zou; Dedi Wang; Pratyush Tiwary (CoRR, 2024)