tsn2027's Stars
patrick-kidger/optimistix
Nonlinear optimisation (root-finding, least squares, ...) in JAX+Equinox. https://docs.kidger.site/optimistix/
context-labs/mactop
mactop - Apple Silicon Monitor Top
Jonathanlyj/ALIGNN-BERT-TL-crystal
recursionpharma/mole_public
Recursion's molecular foundation model
wsprague-nu/doranet
PythonCodeNemesis/Python_DataClass_SQLAlchemy
schwallergroup/AdsMT
Multimodal Transformer for Predicting Global Minimum Adsorption Energy
HandsOnLLM/Hands-On-Large-Language-Models
Official code repo for the O'Reilly Book - "Hands-On Large Language Models"
greglandrum/rdkit_blog
RDKit related blog posts, notebooks, and data.
coiled/examples
Examples using Dask and Coiled
PatWalters/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
lucidrains/x-transformers
A concise but complete full-attention transformer with a set of promising experimental features from various papers
SciML/diffeqpy
Solving differential equations in Python using DifferentialEquations.jl and the SciML Scientific Machine Learning organization
DrrDom/rdkit-scripts
rdkit scripts making life easier
ReactionMechanismGenerator/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
adapter-hub/adapters
A Unified Library for Parameter-Efficient and Modular Transfer Learning
rdkit/rdkit
The official sources for the RDKit library