SinaMostafanejad

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Pasithea

Deep Molecular Dreaming

torchdrug

A powerful and flexible machine learning platform for drug discovery

scikit-mol

scikit-learn classes for molecular vectorization using RDKit

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

albert

ALBERT: A Lite BERT for Self-supervised Learning of Language Representations

CUDALibrarySamples

CUDA Library Samples

matsciml

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 Lightning, the Deep Graph Library, and PyTorch Geometric.

SELFormer

SELFormer: Molecular Representation Learning via SELFIES Language Models

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

bertviz

BertViz: Visualize Attention in NLP Models (BERT, GPT2, BART, etc.)

openvino_notebooks

📚 Jupyter notebook tutorials for OpenVINO™

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

MolVS

Molecule Validation and Standardization

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

HyperFusion

pycaret

An open-source, low-code machine learning library in Python

C-Plus-Plus

Collection of various algorithms in mathematics, machine learning, computer science and physics implemented in C++ for educational purposes.

Python

All Algorithms implemented in Python

pysmilesutils

Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)

LearningAlgorithms

Code repository associated with Learning Algorithms: A Programmer's Guide to Writing Better Code. https://oreil.ly/learn-algorithms

llama3

The official Meta Llama 3 GitHub site

OpenHands

🙌 OpenHands: Code Less, Make More

LLMs-from-scratch

Implementing a ChatGPT-like LLM in PyTorch from scratch, step by step

zarr-python

An implementation of chunked, compressed, N-dimensional arrays for Python.

Conditional_Diffusion_MNIST

Conditional diffusion model to generate MNIST. Minimal script. Based on 'Classifier-Free Diffusion Guidance'.

CASCADE

CAlculation of NMR Chemical Shifts using Deep LEarning

molformer

Repository for MolFormer

mordred

a molecular descriptor calculator

MolGen

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback