molecular-ai

Here are 2 public repositories matching this topic...

Bhvya11singh / molecular-intelligence-lab

Graph Neural Networks for Molecular Property Prediction using the QM9 Quantum Chemistry Dataset.

machine-learning pytorch computational-chemistry quantum-chemistry chemoinformatics graph-neural-networks pytorch-geometric scientific-machine-learning molecular-machine-learning molecular-ai

Updated Jun 21, 2026
Python

Abu-Sameer-66 / NegTox-LLM

Star

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

open-source bioinformatics cheminformatics drug-discovery rdkit smiles deepchem toxicity-prediction leishmaniasis llm qlora olmo molecular-ai neglected-tropical-diseases

Updated Jun 23, 2026
Python

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