Author

Surbhi Kumar

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#artificial intelligence Preprint Sep 2026

TopU-LBVS: A Realistic Multi Target Benchmark for Ligand Based Virtual Screening

TopU-LBVS is introduced, a multi-target benchmark for LBVS under hard-negative screening conditions, and fixed splits, evaluation code, and baseline implementations are released for reproducible comparison of future LBVS and molecular representation learning methods.

Surbhi Kumar, Yu-He Zhou, V. Shiralkar et al. · 0 citations

Jul 2026

Same Graph Cross-Task Transfer in GNNs: Protocols and Predictors

The CoTask Score (CTS) is introduced to summarize joint NC+LP utility when a shared encoder must serve both tasks, and it is shown that simple dataset statistics can guide mechanism choice and help avoid negative transfer.

Neelam Akula, Surbhi Kumar, Murat Kantarcioglu et al. · arXiv.org · 0 citations