Graph Neural Network library made for Apple Silicon

Molecular Set Representation Learning

Implementation of RWKV using mlx

RWKV-7: Surpassing GPT

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lig…

ColabFold on your local PC

Molecular graph deep sets learning for mixture property modeling.

KAN (Kolmogorov–Arnold Networks) in the MLX framework for Apple Silicon

An implementation of 1D, 2D, and 3D positional encoding in Pytorch and TensorFlow

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.

Replication of the Principal Odor Map paper by Lee et al (2022). The model is implemented such that it integrates with DeepChem

Implementation of the proposed minGRU in Pytorch

The official sources for the RDKit library

Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intend…

A collection of resources regarding the interplay between differential equations, deep learning, dynamical systems, control and numerical methods.

Browse SDFiles for unsanitizable molecules for manual intervention and fix

Simple RDKit molecule editor GUI using PySide

LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering

Algorithmic process optimization and AI experiment design

Deep learning for compound price prediction

Partial Charge assignment for Molecular Dynamics