Dataset · Hugging Face

topu-benchmark/topu-lbvs

Name: topu-lbvs
Creator: topu-benchmark
License: cc-by-sa-4.0
Keywords: task_categories:tabular-classification, language:en, license:cc-by-sa-4.0, size_categories:100K<n<1M, region:us, chemistry, drug-discovery, virtual-screening, ligand-based, molecular-property-prediction, benchmark, chembl, hard-negatives, bioactivity, enrichment-factor

Dataset Card for 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.

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Author / organization	topu-benchmark
License (as declared)	cc-by-sa-4.0
Downloads	332 (as reported by Hugging Face)
Likes	0
Created	5 May 2026
Last updated at source	7 May 2026

chemistrydrug-discoveryvirtual-screeningligand-basedmolecular-property-predictionbenchmarkchemblhard-negativesbioactivityenrichment-factor

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