Machine Learning in Drug Discovery Resources 2024

Simple python script to download Bandcamp albums

Google Sheets Python API

Analysis of all predictions submitted for the distribution coefficient part of the SAMPL5 challenge

Bandcamp downloader

HORTON: Helpful Open-source Research TOol for N-fermion systems

A package to derive and use the fast polarizable force field developed in Michael Gilson group at UCSD.

A Fast Atom-Centered Typed Isotropic Ready-to-use Polarizable Electrostatic Model. Factor-Pol Model

The original sources of MS-DOS 1.25, 2.0, and 4.0 for reference purposes

A minimal GPU design in Verilog to learn how GPUs work from the ground up

NequIP is a code for building E(3)-equivariant interatomic potentials

Z80 Assembly Tutorial for ZX Spectrum Development

Run your GitHub Actions locally 🚀

Tinker: Software Tools for Molecular Design

Files used for Southampton AMOEBA workshop, Dec 2016

Perform stability tests for Neural Network Potentials

Bayesian Modeling and Probabilistic Programming in Python

DFTB+ general package for performing fast atomistic simulations

🧑‍🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), ga…

MLP training for molecular systems

A collection of learning resources for curious software engineers

Python implementation of the multistate Bennett acceptance ratio (MBAR)

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

Experimental and calculated small molecule hydration free energies

Sire Molecular Simulations Framework

guppy / heapy ported to Python3. It works for real!

C++ Implementation of PyTorch Tutorials for Everyone