LiuCMU

ani_ext

Python interface to new ANI models

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

MARCEL

[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles

graphormer-pyg

Microsoft Graphormer (https://arxiv.org/abs/2106.05234) rewritten in Pytorch-Geometric

bofire

Experimental design and (multi-objective) bayesian optimization.

JHU-Dissertation-Template

An unofficial LaTeX template for masters thesis and PhD dissertation at Johns Hopkins University.

stereo2vec

faiss

A library for efficient similarity search and clustering of dense vectors.

excalidraw

Virtual whiteboard for sketching hand-drawn like diagrams

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

molecule-slide-generator

Generate images of molecules and their properties for use in presentations and reports

LaTeX-OCR

pix2tex: Using a ViT to convert images of equations into LaTeX code.

lammps

Public development project of the LAMMPS MD software package

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

llama-recipes

Scripts for fine-tuning Meta Llama3 with composable FSDP & PEFT methods to cover single/multi-node GPUs. Supports default & custom datasets for applications such as summarization and Q&A. Supporting a number of candid inference solutions such as HF TGI, VLLM for local or cloud deployment. Demo apps to showcase Meta Llama3 for WhatsApp & Messenger.

MolTailor

Repository for AAAI 2024 paper "MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts"

build-your-own-x

Master programming by recreating your favorite technologies from scratch.

freeCodeCamp

freeCodeCamp.org's open-source codebase and curriculum. Learn to code for free.

datawarrior

Interactive data analysis and visualisation with chemical intelligence

PubChemPy

Python wrapper for the PubChem PUG REST API.

machine-learning-cheat-sheet

Classical equations and diagrams in machine learning

docking_py

Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.

xtb

Semiempirical Extended Tight-Binding Program Package

generative-ai-for-beginners

18 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/

ParametrizANI

Dihedral Parametrization in the Cloud with TorchANI

udlbook

Understanding Deep Learning - Simon J.D. Prince

tech-interview-handbook

💯 Curated coding interview preparation materials for busy software engineers

AIMNet2

amide_reaction_data

Lucid_Somnambulist

Active learning applied to Pd-catalyzed C-N couplings.