/tools/ConfVAE-ICML21

ConfVAE-ICML21

MinkaiXu/ConfVAE-ICML21

51 stars15 forksPythonAdded February 5, 2026
summary

ConfVAE-ICML21 is an end-to-end framework designed for generating molecular conformations using a variational autoencoder approach. It provides tools for training models on molecular datasets and generating conformations for various molecules, making it a valuable resource in computational chemistry and molecular design.

description

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)

topics

pytorchmoleculeicml-2021conformationvaegenerative-modelsgraph-neural-networksbilevel-optimizationcomputational-biologycomputational-chemistry

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