Pinned Repositories
golem
Golem: an algorithm for robust experiment and process optimization
gryffin
olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
chemprop
Message Passing Neural Networks for Molecule Property Prediction
polymer-chemprop-data
Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
gryffin
matteoaldeghi.github.io
Personal Website
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.
matteoaldeghi's Repositories
matteoaldeghi/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
matteoaldeghi/gryffin
matteoaldeghi/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.
matteoaldeghi/matteoaldeghi.github.io
Personal Website