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molecular-prediction

Here are 2 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

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