molecular-ai

Here are 4 public repositories matching this topic...

siddharth70286-design / MSTP-Molecular-Structure-And-Toxicity-Predictor-

AI-powered cheminformatics platform integrating Random Forest and Graph Neural Networks for molecular visualization and toxicity prediction.

machine-learning cheminformatics python-library computational-chemistry drug-discovery graph-neural-networks pytorch-geometric rdkit-chem toxicity-predictions molecular-ai

Updated Aug 5, 2026
Python

Bhvya11singh / molecular-intelligence-lab

Star

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

api-evangelist / genesis-therapeutics

Star

Genesis Therapeutics (Genesis Molecular AI) is an AI-focused biotechnology company building GEMS (Genesis Exploration of Molecular Space), a generative and predictive AI operating system for small-molecule drug discovery.

machine-learning company artificial-intelligence drug-discovery life-sciences biotechnology pharmaceuticals apis-json molecular-ai

Updated Aug 25, 2026

Improve this page

Add a description, image, and links to the molecular-ai topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the molecular-ai topic, visit your repo's landing page and select "manage topics."

Learn more