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q-bio.BM2023
Molecular Property Prediction by Semantic-invariant Contrastive Learning
Ziqiao Zhang, Ailin Xie, Jihong Guan +1
Contrastive learning have been widely used as pretext tasks for self-supervised pre-trained molecular representation learning models in AI-aided drug design and discovery. However,…
q-bio.BM2023★ 8 cited
Activity Cliff Prediction: Dataset and Benchmark
Ziqiao Zhang, Bangyi Zhao, Ailin Xie +2
Activity cliffs (ACs), which are generally defined as pairs of structurally similar molecules that are active against the same bio-target but significantly different in the binding…