taindp98 / ConAN-FGW Star 6 Code Issues Pull requests 🧬 Official implementation of Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks [ICML 2024] optimal-transport molecular-prediction graph-neural-networks torch-geometric message-passing-neural-network Updated Feb 22, 2025 Python
stacs-srg / msp Star 1 Code Issues Pull requests MSP - Molecular Structure Predictor ai chemistry molecular-structures smile nmr student-project molecular-prediction Updated Apr 30, 2020 JavaScript
mcamposcarneros / Molecular-Predictive-Discovery Star 0 Code Issues Pull requests AI-driven virtual screening platform for molecular interaction prediction and compound prioritization. data-science machine-learning bioinformatics deep-learning cheminformatics artificial-intelligence computational-chemistry scientific-computing drug-discovery decision-support qsar virtual-screening molecular-modeling molecular-prediction materials-discovery chemical-informatics Updated Feb 21, 2026 Jupyter Notebook