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Starred repositories
Benchmarks for differentiable programming across languages and domains.
A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
Torch-native, batchable, atomistic simulation.
Repository of Quantum Datasets Publicly Available
Example code for "Ordinal Confidence Level Assignments for Regression Model Predictions"
Efficient And Fully Differentiable Extended Tight-Binding
A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
STORMM: Structure and TOpology Replica Molecular Mechanics
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Perform stability tests for Neural Network Potentials
Development repository for the Triton language and compiler
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
Package to fluctuate the number of counterions in an OpenMM simulation
Contains scripts and data for the perses barnase barstar paper
High level API for using machine learning models in OpenMM simulations
Plausibility checks for generated molecule poses.
6F7D
Material for the "Probabilistic Machine Learning" Course at the University of Tübingen, Summer Term 2023
Open deep learning compiler stack for cpu, gpu and specialized accelerators
Machine learning interatomic potential for condensed-phase reactive chemistry
Some useful RDKit functions