Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
lich-test is an analysis tool for ice conformation classification.
Some Rosetta Scripts that allow for various simple tasks
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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