Yu Feng

Gengmo Zhou, Zhen Wang, Feng Yu et al.

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E. It surpasses both structure-based and ligand-based virtual screening methods for AUROC, BEDROC and EF.

Shangda Wu, Yashan Wang, Ruibin Yuan et al.

Challenges in managing linguistic diversity and integrating various musical modalities are faced by current music information retrieval systems. These limitations reduce their effectiveness in a global, multimodal music environment. To address these issues, we introduce CLaMP 2, a system compatible with 101 languages that supports both ABC notation (a text-based musical notation format) and MIDI (Musical Instrument Digital Interface) for music information retrieval. CLaMP 2, pre-trained on 1.5 million ABC-MIDI-text triplets, includes a multilingual text encoder and a multimodal music encoder aligned via contrastive learning. By leveraging large language models, we obtain refined and consistent multilingual descriptions at scale, significantly reducing textual noise and balancing language distribution. Our experiments show that CLaMP 2 achieves state-of-the-art results in both multilingual semantic search and music classification across modalities, thus establishing a new standard for inclusive and global music information retrieval.