8 citations · 9 across the 3 of their papers we have counts for
4 papers · 1 filter
OriDynamics: Towards a World Model for Biomolecular Dynamics
Jiahao Yang, Dong Liu, Hongliang Li +9
Biomolecular recognition and regulation depend on atomic interactions that change as molecular partners fluctuate and adopt alternative conformations. Modeling these processes requ…
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,…
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…
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?
Ziqiao Zhang, Yatao Bian, Ailin Xie +3
Self-supervised pre-training is gaining increasingly more popularity in AI-aided drug discovery, leading to more and more pre-trained models with the promise that they can extract…