10 skills found
molML / MoleculeACEA tool for evaluating the predictive performance on activity cliff compounds of machine learning models
shenwanxiang / ACANetActivity-Cliff Awareness Enables Robust Graph Learning for Molecular Property Prediction
MarkusFerdinandDablander / QSAR Activity Cliff ExperimentsExploring QSAR Models for Activity-Cliff Prediction
chunkyun / ACGCNACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
ZishanShu / MTPNetMTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction
mqcomplab / ICliffCheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
tamshun / Large Scale ACPredictionThis repository stores data and scripts used in Large-Scale Prediction of Activity Cliffs Using Machine and Deep Learning Methods of Increasing Complexity.
gu-yaowen / GGAP CPIMitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
cmvcordova / AcsuiteAC Suite - Hydra + Lightning integrated learning for Activity Cliffs (ACs).
GZU-SAMLab / PrismNetCode for "Spectral decomposition of chemical semantics for activity cliffs-aware molecular property prediction".
