ArticleJournal of cheminformatics2022
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
Article in Journal of cheminformatics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery.Journal of computer-aided molecular design · 2026Review
- Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework.JACS Au · 2026Article
- Reinforcement Learning for Cathode Material Design Through Sequential Decision-Making Frameworks.Nanomaterials (Basel, Switzerland) · 2026Review
- Applying Deep-Learning-DrivenJournal of medicinal chemistry · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- MolOrgGPT:Journal of chemical information and modeling · 2026Article
- Bidirectional reinforcement learning neural network for constrained molecular design.Scientific reports · 2025Article
- Application and Prospects of Large Language Models in Small-Molecule Drug Discovery.Analytical chemistry · 2025Review
- Test-Time Training Scaling Laws for Chemical Exploration in Drug Design.Journal of chemical information and modeling · 2025Article
- REINFORCE-ING Chemical Language Models for Drug Discovery.Journal of chemical information and modeling · 2025Article
- Generative artificial intelligence based models optimization towards molecule design enhancement.Journal of cheminformatics · 2025Review
- Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey.Journal of chemical information and modeling · 2025Review
- Identification of nanomolar adenosine ANature communications · 2025Article
- A genotype-to-drug diffusion model for generation of tailored anti-cancer small molecules.Nature communications · 2025Article
- A beginner's approach to deep learning applied to VS and MD techniques.Journal of cheminformatics · 2025Review
- A systematic review of deep learning chemical language models in recent era.Journal of cheminformatics · 2024Review
- ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery.Journal of chemical information and modeling · 2024Article
- Diverse Hits in De Novo Molecule Design: Diversity-Based Comparison of Goal-Directed Generators.Journal of chemical information and modeling · 2024Article
- PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models.Journal of cheminformatics · 2024Article
- Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning.JACS Au · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design. One popular approach is using reinforcement learning to update a recurrent neural network or language-based de novo molecule generator. However, reinforcement learning can be inefficient, sometimes requiring up to 10
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