Variationally enhanced sampling for single-particle langevin dynamics with neural network bias potentials and path collective variables. Based on OpenMM + PyTorch.
Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
Python package to perform variationally enhanced sampling for single-particle langevin dynamics with neural network bias potentials and path collective variables, using OpenMM + PyTorch.
Netlogo implementation of a multi-agent based algorithm for solving a simplified version of the University Timetabling Problem, using Simulated Annealing.
Current implementation involves performing an inplace operation on a leaf variable. Either fix, or move to explicit representation instead of recurrence relation.