gregoryross
A computational chemist with expertise in physics-based sampling methods, statistics, and machine learning.
@isomorphiclabsUK
Pinned Repositories
bayesian-free-energies
Repository to host our developmental bayesian free energy methods
saltswap
Package to fluctuate the number of counterions in an OpenMM simulation
binding_free_energy_benchmark
A benchmark data set for binding free energy calculations on congeneric series of ligands, along with a survey of experimental binding and functional assays.
deep_marginal_likelihoods
A project that explores easy ways to estimate marginal likelihoods in Bayesian problems.
gregoryross.github.io
Personal website
langevin_neural_nets
For performing langevin dynamics and sequential Monte Carlo on neural networks.
optimal-betting
Python scripts for implementing optimal betting strategies
SetupTools
A set of standard tools for setting proteins and small molecules for molecular simulations.
Walkthroughs
A set of basic tutorials and how-tos with python.
watertoolbox-protoms
What will be a set of tools to calculate the binding free energies of individual water molecules from GCMC titration simulations with ProtoMS.
gregoryross's Repositories
gregoryross/binding_free_energy_benchmark
A benchmark data set for binding free energy calculations on congeneric series of ligands, along with a survey of experimental binding and functional assays.
gregoryross/Walkthroughs
A set of basic tutorials and how-tos with python.
gregoryross/langevin_neural_nets
For performing langevin dynamics and sequential Monte Carlo on neural networks.
gregoryross/watertoolbox-protoms
What will be a set of tools to calculate the binding free energies of individual water molecules from GCMC titration simulations with ProtoMS.
gregoryross/deep_marginal_likelihoods
A project that explores easy ways to estimate marginal likelihoods in Bayesian problems.
gregoryross/gregoryross.github.io
Personal website
gregoryross/optimal-betting
Python scripts for implementing optimal betting strategies
gregoryross/SetupTools
A set of standard tools for setting proteins and small molecules for molecular simulations.
gregoryross/WaterDock2.0