Publications

Check out my Google Scholar profile for a full list of my publications. A highlighted subset are listed below:

Dedi Wang, and Pratyush Tiwary. “Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning-Based Information Bottleneck.” J. Chem. Theory Comput. (2024). doi: 10.1021/acs.jctc.4c00919

Suemin Lee, Dedi Wang, Markus Seeliger, Pratyush Tiwary. “Calculating Protein-Ligand Residence Times Through State Predictive Information Bottleneck based Enhanced Sampling.” J. Chem. Theory Comput. (2024). doi: 10.1021/acs.jctc.4c00503

Dedi Wang, Yunrui Qiu, Eric Beyerle, Xuhui Huang, and Pratyush Tiwary. “An Information Bottleneck Approach for Markov Model Construction.” J. Chem. Theory Comput. (2024). doi: 10.1021/acs.jctc.4c00449

Dedi Wang, Yihang Wang, Luke Evans, Pratyush Tiwary. “From latent dynamics to meaningful representations.” J. Chem. Theory Comput. (2024). doi: 10.1021/acs.jctc.4c00249

Bodhi P. Vani, Akashnathan Aranganathan, Dedi Wang, Pratyush Tiwary. “AlphaFold2-RAVE: From Sequence to Boltzmann Ranking.” J. Chem. Theory Comput. (2023). doi: 10.1021/acs.jctc.3c00290

Shams Mehdi, Dedi Wang, Shashank Pant, Pratyush Tiwary. “Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck.” J. Chem. Theory Comput. (2022). doi: 10.1021/acs.jctc.2c00058

Dedi Wang, Renjie Zhao, John D. Weeks, Pratyush Tiwary. “Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water.” J. Phys. Chem. B (2022). doi: 10.1021/acs.jpcb.1c09454

Dedi Wang, Pratyush Tiwary. “State predictive information bottleneck.” J. Chem. Phys. (2021). doi: 10.1063/5.0038198