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molecular-prediction

Here are 3 public repositories matching this topic...

taindp98 / ConAN-FGW

🧬 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

MSP - Molecular Structure Predictor

ai chemistry molecular-structures smile nmr student-project molecular-prediction

Updated Apr 30, 2020
JavaScript

mcamposcarneros / Molecular-Predictive-Discovery

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

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