2023/04/13 by Eyal Rozenberg, Rozenberg, Eyal, Daniel Z. Freedman +1
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Genetics, Bioinformatics, and Biomedical Research
paper · pdf · doi:10.48550/arxiv.2304.06779
We study the problem of learning conditional distributions of the form p(G | G), where G and G are two 3D graphs, using continuous normalizing flows. We derive a semi-equivariance condition on the flow which ensures that conditional invariance to rigid motions holds. We demonstrate the effectiveness of the technique in the molecular setting of receptor-aware ligand generation.