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ai_in_drug_discovery_progress

An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

coreference-resolution

Efficient and clean PyTorch reimplementation of "End-to-end Neural Coreference Resolution" (Lee et al., EMNLP 2017).

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

google-research

Google Research

gptcore

Fast modular code to create and train cutting edge LLMs

icml2020-stochastic-iterative-target-augmentation

molml

A library to interface molecules and machine learning.

nlp-progress

Repository to track the progress in Natural Language Processing (NLP), including the datasets and the current state-of-the-art for the most common NLP tasks.

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

pytorch-lightning-bolts

PyTorch Lightning Bolts is a community contribution for AI/ML researchers.

ray_lightning

Pytorch Lightning Distributed Accelerators using Ray

reformer-pytorch

Reformer, the efficient Transformer, in Pytorch

simpletransformers

Transformers for Classification, NER, QA, Language Modelling, Language Generation, T5, Multi-Modal, and Conversational AI

sparsemax

:boom: A PyTorch Implementation of the Sparsemax operator (https://arxiv.org/pdf/1803.09820.pdf)

streamlit-example

Example Streamlit app that you can fork to test out share.streamlit.io

transformers

🤗 Transformers: State-of-the-art Natural Language Processing for TensorFlow 2.0 and PyTorch.