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05/30/2023
RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion
Macrocyclic peptides are an emerging therapeutic modality, yet computati...
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05/14/2023
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
Computational and machine learning approaches to model the conformationa...
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01/25/2023
Improving Graph Generation by Restricting Graph Bandwidth
Deep graph generative modeling has proven capable of learning the distri...
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11/03/2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
Molecular shape and geometry dictate key biophysical recognition process...
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11/25/2020
