topu-benchmark/

topu-lbvs

Multi-target benchmark for ligand-based virtual screening (LBVS) under hard-negative screening conditions. Submitted to the NeurIPS 2026 Datasets and Benchmarks track (under review).

📄 Paper: TopU-LBVS: A Realistic Multi-Target Benchmark for Ligand-Based Virtual Screening (Kumar, Zhou, Shiralkar, Huang, Coskunuzer) 💻 Code: https://github.com/topu-benchmark/topu-lbvs 📜 License: CC-BY-SA-4.0

	Dataset Description




	


	Dataset… See the full description on the dataset page: https://huggingface.co/datasets/topu-benchmark/topu-lbvs.