deepchem

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

Chempleter is a lightweight generative model to predict syntactically valid extensions of molecular structures.

HIV molecules inhibitor classification using GNN with attention

some scripts using deepchem

A Graph Neural Network to classify human HIV inhibitor molecules using DeepChem feature extractor

AI-powered virtual screening platform: 3-tier ML + physics pipeline for drug discovery binding affinity prediction

First open-source descriptor-augmented LLM for Neglected Tropical Disease drug discovery | OLMo-7B + QLoRA + DeepChem | Bioactivity & Toxicity prediction for Leishmaniasis, Chagas, Malaria, TB

Fine-tuning OLMo-7B with QLoRA & DeepChem for Molecular Toxicity Prediction on the Tox21 dataset.

Multi-task ADMET property prediction via fine-tuned ChemBERTa molecular transformers