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✨✨Latest Advances on Multimodal Large Language Models
Practically and asymptotically accurate conditional sampling from diffusion generative models without conditional training
Implementation of Graph Transformer in Pytorch, for potential use in replicating Alphafold2
Paper list for equivariant neural network
Bayesian Optimization Hackathon for Chemistry and Materials, Project 15: Adaptive Batch Sizes for Bayesian Optimization of Reaction Yield
A python implementation of the concepts in the book "Reinforcement Learning: An Introduction" by R.S. Sutton and A. G. Barto.
Implementing the value iteration algorithm for gridworld
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Chemistry-related Python utilities used in the RXN universe
Building blocks for foundation models.
The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning
Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Understanding Deep Learning - Simon J.D. Prince
Artificial Intelligence Research for Science (AIRS)
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
Write reproducible code for getting and processing ChEMBL
RDKit Tools for the IPython Notebook
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Advanced Python Mastery (course by @dabeaz)
schwallergroup / molzip
Forked from daenuprobst/molzipThe gzip classification method implemented for molecule classification.
kspieks / chemprop
Forked from chemprop/chempropMessage Passing Neural Networks for Molecule Property Prediction