ArticleChemical science2022
Graph-based molecular Pareto optimisation.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
17 citing papers in PubMed.
- MoDeMol: A Decomposition-Based Evolutionary Framework for Multi-Objective Molecular Optimization.International journal of molecular sciences · 2026Article
- Multi-objective optimization in the context of generative chemistry.Nature communications · 2026Review
- A simple compound prioritization method for drug discovery considering multi-target binding.Digital discovery · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Selector: A General Python Library for Diverse Subset Selection.Journal of chemical information and modeling · 2026Article
- Selector: A General Python Library for Diverse Subset Selection.bioRxiv : the preprint server for biology · 2025Article
- Multi-Objective Drug Molecule Optimization Based on Tanimoto Crowding Distance and Acceptance Probability.Pharmaceuticals (Basel, Switzerland) · 2025Article
- CMOMO: a deep multi-objective optimization framework for constrained molecular multi-property optimization.Briefings in bioinformatics · 2025Article
- Optimization of Gas-Liquid Sulfonation in Cross-Shaped Microchannels for α-Olefin Sulfonate Synthesis.Micromachines · 2025Article
- Artificial Intelligence in Molecular Optimization: Current Paradigms and Future Frontiers.International journal of molecular sciences · 2025Review
- Uncertainty quantification with graph neural networks for efficient molecular design.Nature communications · 2025Article
- Molecular similarity: Theory, applications, and perspectives.Artificial intelligence chemistry · 2024Article
- Evolutionary Multiobjective Molecule Optimization in an Implicit Chemical Space.Journal of chemical information and modeling · 2024Article
- iSIM: instant similarity.Digital discovery · 2024Article
- CONSMI: Contrastive Learning in the Simplified Molecular Input Line Entry System Helps Generate Better Molecules.Molecules (Basel, Switzerland) · 2024Article
- Computer-aided multi-objective optimization in small molecule discovery.Patterns (New York, N.Y.) · 2023Review
- Multi-and many-objective optimization: present and future inFrontiers in chemistry · 2023Review
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Computer-assisted design of small molecules has experienced a resurgence in academic and industrial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfil required chemical properties is encouraging, the use of deep learning models requires significant, if not prohibitive, amounts of data and computational power. At the same time, open-sourcing of more traditional techniques such as graph-based genetic algorithms for molecular optimisation [Jensen,
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.