Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
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Mar 3, 2025 - Python
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conformation
Here are 7 public repositories matching this topic...
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
geometry molecule generation representation sde conformation diffusion stochastic-differential-equation pretraining group-equivariant-neural-network reflection-antisymmetric
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Mar 29, 2024 - Python
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
molecule computational-biology computational-chemistry conformation iclr generative-models graph-neural-networks diffusion-models score-matching iclr2022
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May 17, 2023 - Python
lich-test is an analysis tool for ice conformation classification.
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Jul 29, 2022 - Python
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
molecule computational-biology pytorch computational-chemistry vae bilevel-optimization conformation generative-models graph-neural-networks icml-2021
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Aug 3, 2021 - Python
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
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Aug 3, 2021 - Python
Some Rosetta Scripts that allow for various simple tasks
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Jan 27, 2020 - Python
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