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A reimplementation of "The Lottery Ticket Hypothesis" (Frankle and Carbin) on MNIST.
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Fast and thorough alchemical free energy analysis toolkit. Parse MD outputs, preprocess time series (equilibration, decorrelation), and run TI, NES, BAR, MBAR, UWHAM, and FEP estimators plus overla…
Alchemical Free Energy Calculations with Grand Canonical Ensemble
New implementation of `Topology.from_pdb`
Rossby is a blazingly fast, in-memory, NetCDF-to-API server written in Rust.
Sonic is a Go library for network and I/O programming that provides developers with a consistent asynchronous model, with a focus on achieving the lowest possible latency and jitter in Go.
This is a package for data generation from 1D to 3D include conformation generation, file conversion, MMFF and QM calculation, data base preparation
An open library for the analysis of molecular dynamics trajectories
AI-driven CLI tool that generates optimal, context-aware commit messages, streamlining your version control process with precision and efficiency
A curated list of awesome places to learn and/or practice algorithms.
Best practice document for alchemical free energy calculations going to livecoms journal
Anki is a smart spaced repetition flashcard program
GIST Tutorial published in the Living Journal of Computational Molecular Science
Cross-platform ncurses Spotify client written in Rust, inspired by ncmpc and the likes.
Repository intended to be used as a distribution and maintainer of Production quality software for simulating P-L,Apo,Lig systems using openff-interchange to apply openff-2.0 parameters
Lightning-fast and Powerful Code Editor written in Rust
A Text User Interface library for the Rust programming language
Easily migrate your codebase from one framework or language to another.