OPDiv: Optimal Selection of Top-K High-Scoring, Diverse Compounds

arXiv:2609.28665 · cs.LG · Submitted 2026-09-23 · Read on arXiv

cs.LG

Submitted: 2026-09-23

Updated: 2026-09-23

Code: https://github.com/mireklzicar/opdivpypi.org

Terminology

• Embeddings — 5× in this paper · explained in 2 episodes
• Clustering — 4× in this paper · explained in 2 episodes
• Benchmark — 3× in this paper · explained in 2 episodes
• Cosine Similarity — 2× in this paper · explained in 3 episodes
• Generative Model — 2× in this paper · explained in 2 episodes
• Redundancy — 2× in this paper · explained in 2 episodes
• Reinforcement Learning — 2× in this paper · explained in 4 episodes
• Abundance — 1× in this paper · explained in 1 episode
• Accuracy — 1× in this paper · explained in 1 episode
• Active Learning — 1× in this paper · explained in 6 episodes
• Alignment — 1× in this paper · explained in 1 episode
• Generative AI — 1× in this paper · explained in 2 episodes
• Generative Models — 1× in this paper · explained in 3 episodes
• Graph Construction — 1× in this paper · explained in 3 episodes
• Pairwise Comparisons — 1× in this paper · explained in 2 episodes
• Robustness — 1× in this paper · explained in 5 episodes
• Transfer Learning — 1× in this paper · explained in 10 episodes

Sources

• ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity?

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