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

arXiv:2609.29740 · cs.LG, cs.AI · Submitted 2026-09-24 · Read on arXiv

cs.LG, cs.AI

Submitted: 2026-09-24

Updated: 2026-09-24

Code: https://github.com/topu-benchmark/topu-lbvs

Terminology

• AUC — 231× in this paper · explained in 2 episodes
• Benchmark — 79× in this paper · explained in 2 episodes
• Transformer — 10× in this paper · explained in 2 episodes
• Adam — 8× in this paper · explained in 2 episodes
• Aggregation — 8× in this paper · explained in 1 episode
• Fine-Tuning — 8× in this paper · explained in 5 episodes
• Robustness — 8× in this paper · explained in 5 episodes
• Generalization — 7× in this paper · explained in 13 episodes
• Consistency — 6× in this paper · explained in 3 episodes
• GNNs — 6× in this paper · explained in 2 episodes
• Representation Learning — 5× in this paper · explained in 2 episodes
• Ablation — 4× in this paper · explained in 1 episode
• Benchmarking — 4× in this paper · explained in 3 episodes
• Embeddings — 4× in this paper · explained in 2 episodes
• Foundation Model — 2× in this paper · explained in 3 episodes
• Generative AI — 2× in this paper · explained in 2 episodes
• Graph Isomorphism Network — 2× in this paper
• Hybrid Models — 2× in this paper · explained in 2 episodes
• Critical Assessment of Computational Hit-finding Experiments — 1× in this paper
• Feature Selection — 1× in this paper · explained in 4 episodes
• Few-Shot Learning — 1× in this paper · explained in 4 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes
• Graph Neural Networks (GNNs) — 1× in this paper · explained in 7 episodes
• Standardized Metrics — 1× in this paper · explained in 3 episodes
• Trace — 1× in this paper · explained in 2 episodes

Sources

• Adam: A Method for Stochastic Optimization

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