Xiangyan93

Molecule-RNN

A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.

PaCMAP

PaCMAP: Large-scale Dimension Reduction Technique Preserving Both Global and Local Structure

unsloth

Finetune Llama 3, Mistral, Phi & Gemma LLMs 2-5x faster with 80% less memory

denoising-diffusion-pytorch

Implementation of Denoising Diffusion Probabilistic Model in Pytorch

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

CLIP

CLIP (Contrastive Language-Image Pretraining), Predict the most relevant text snippet given an image

DALLE2-pytorch

Implementation of DALL-E 2, OpenAI's updated text-to-image synthesis neural network, in Pytorch

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

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.

llama3

The official Meta Llama 3 GitHub site

scscore

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

MegaMolBART

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

Computational-ADME

diffusion-models-class

Materials for the Hugging Face Diffusion Models Course

diffusion

Denoising Diffusion Probabilistic Models

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

optuna

A hyperparameter optimization framework

papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

molecular_time_series

Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9

torchmd-net

Training neural network potentials

EMP-SSL

This repository contains the implementation for the paper "EMP-SSL: Towards Self-Supervised Learning in One Training Epoch."

awesome-self-supervised-gnn

Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).

bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

grover

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

MolGpKa

The graph-convolutional neural network for pka prediction

espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

AGILE

AGILE Platform: A Deep Learning-Powered Approach to Accelerate LNP Development for mRNA Delivery