SandboxAQ/AQAffinity

This model is a BERT-like sequence classifier for 221 human protein drug targets, fine-tuned from gbyuvd/chemselfies-base-bertmlm on a dataset derived ChemBL34 (Zdrazil et al. 2023). It predicts potential drug targets using chemical structures represented as SELFIES (Self-Referencing Embedded…

ChemFIE-BED is a sentence-transformers based on gbyuvd/chemselfies-base-bertmlm fine-tuned on around (for now) 2 million pairs of valid molecules' SELFIES (Krenn et al. 2020) taken from COCONUTDB (Sorokina et al. 2021) and ChemBL34 (Zdrazil et al. 2023).

Deep learning library for Chemistry based on Tensorflow

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)

A deep learning framework (based on Chainer) with applications in Biology and Chemistry.