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3d-molm

This is Llama for 3d molecular regression

ai2bmd

AI-powered ab initio biomolecular dynamics simulation

famo

Official PyTorch Implementation for Fast Adaptive Multitask Optimization (FAMO)

grok-1

Grok open release

mergekit

Tools for merging pretrained large language models.

mine-pytorch

Mutual Information Neural Estimation in Pytorch

molecule-graph-generation

Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch

motifconv

This is the official implementation of "Motif-based Graph Representation Learning with Application to Chemical Molecules".

ntm

TensorFlow implementation of Neural Turing Machines (NTM), with its application on one-shot learning (MANN)

open-assistant

OpenAssistant is a chat-based assistant that understands tasks, can interact with third-party systems, and retrieve information dynamically to do so.

physics-aware-multiplex-gnn

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

recon

rgcvae

RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design

torchmd-net-base

Neural network potentials based on graph neural networks and equivariant transformers

vgae_pyg

An VGAE implementation using pytorch geometric.