Noodling around with autoposing and predicting FEP data

Python scripts and module to optimize lambda values in alchemical free energy calculations

Robust Equilibration Detection

Repository for the 2024 OpenFE industry benchmark efforts

Parameterize chemical systems for Desmond and Anton.

Tools for preparation and analysis of systems for molecular dynamics.

QUICK: A GPU-enabled ab intio quantum chemistry software package

readthedocs

AlphaFold Meets Flow Matching for Generating Protein Ensembles

A Python Package for Protein Dynamics Analysis

Supporting information for paper on benchmarking enhanced sampling techniques for water sampling

Patterns and behaviors for GPU computing

PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations

Visualize CPython's specializing, adaptive interpreter. 🔥

NumPy & SciPy for GPU

Auto3D generates low-energy conformers from SMILES/SDF

High accuracy RAG for answering questions from scientific documents with citations

Modeling Tanimoto distributions for RDKit

A curated list of open source projects used in nuclear science and engineering

GPT4All: Run Local LLMs on Any Device. Open-source and available for commercial use.

Scripts and files used in: "Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo"

The open source repository for Electricity Maps data parsers that powers the world's most comprehensive electricity data platform

Stack trace visualizer

A toy programming language with time travel

Times Square Sampling

Polyformer is an open-source project that aims to recycle plastics into FDM filaments