mlsanityData to 7 Oct 2026

MolLIBRA: Genetic Molecular Optimization with Multi-Fingerprint Surrogates and Text-Molecule Aligned Critic

arXiv 2602.07002 ↗First posted 29 Jan 2026cs.NE cond-mat.mtrl-sci cs.LGcited by 0

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Abstract (arXiv)

We study sample-efficient molecular optimization under a limited budget of oracle evaluations. We propose MolLIBRA (MultimOdaLity and Language Integrated Bayesian and evolutionaRy optimizAtion), a genetic algorithm based framework that pre-ranks candidate molecules using multiple critics before oracle calls: (i) an ensemble of Gaussian process (GP) surrogates defined over multiple molecular fingerprints and (ii) a pretrained text-molecule aligned encoder CLAMP. The GP ensemble enables adaptive selection of task-appropriate fingerprints, while CLAMP provides a zero-shot scoring signal from task descriptions by measuring the similarity between molecular and text embeddings. On the Practical Molecular Optimization (PMO) benchmark with a budget of 1,000 evaluations (PMO-1K), MolLIBRA-L, our variant with a language-model-based candidate generator, attains the best Top-10 AUC on 14/22 tasks and the highest overall sum of Top-10 AUC across tasks among prior methods.

Key facts. No citing papers in the map yet (data through 7 Oct 2026). Builds on 32 of its 50 references that are in the map. First posted on arXiv 29 Jan 2026.

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References · 32

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20 more
  1. 2024Genetic-guided GFlowNets for Sample Efficient Molecular Optimizationcited by 36
  2. 2021DOCKSTRING: easy molecular docking yields better benchmarks for ligand designcited by 33
  3. 2023Genetic algorithms are strong baselines for molecule generationcited by 31
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  5. 2022Surrogate modeling for Bayesian optimization beyond a single Gaussian processcited by 22
  6. 2024A survey and benchmark of high-dimensional Bayesian optimization of discrete sequencescited by 22
  7. 2024Molecule Generation with Fragment Retrieval Augmentationcited by 22
  8. 2023Searching for High-Value Molecules Using Reinforcement Learning and Transformerscited by 18
  9. 2025LLINBO: Trustworthy LLM-in-the-Loop Bayesian Optimizationcited by 13
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  12. 2024Diagnosing and fixing common problems in Bayesian optimization for molecule designcited by 9
  13. 2024Scikit-fingerprints: easy and efficient computation of molecular fingerprints in Pythoncited by 9
  14. 2025Graph Diffusion Transformers are In-Context Molecular Designerscited by 6
  15. 2025Gradient GA: Gradient Genetic Algorithm for Drug Molecular Designcited by 4
  16. 2025De Novo Molecular Design Enabled by Direct Preference Optimization and Curriculum Learningcited by 4
  17. 2025A Genetic Algorithm for Navigating Synthesizable Molecular Spacescited by 4
  18. 2025Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworkscited by 3
  19. 2025GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidancecited by 2
  20. 2024Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Designcited by 1

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