pyib / pyib

PyTorch & OpenMM implementations of deep-learning based approaches for learning and biasing reaction coordinates in molecular simulations.

pyib

PyTorch & OpenMM implementations of information bottleneck based approaches for learning and biasing reaction coordinates in molecular simulations.

Status

References

1. Wang, Y.; Ribeiro, J. M. L.; Tiwary, P. Past–Future Information Bottleneck for Sampling Molecular Reaction Coordinate Simultaneously with Thermodynamics and Kinetics. Nat Commun 2019, 10 (1), 3573. https://doi.org/10.1038/s41467-019-11405-4.

2. Wang, D.; Tiwary, P. State Predictive Information Bottleneck. J. Chem. Phys. 2021, 154 (13), 134111. https://doi.org/10.1063/5.0038198.

3. Tishby, N.; Pereira, F. C.; Bialek, W. The Information Bottleneck Method. arXiv:physics/0004057 2000.