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molecular-prediction
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🧬 Official implementation of Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks [ICML 2024]
optimal-transportmolecular-predictiongraph-neural-networkstorch-geometricmessage-passing-neural-network
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Feb 22, 2025 - Python
MSP - Molecular Structure Predictor
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Apr 30, 2020 - JavaScript
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