ArticleDigital discovery2022
Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design.
Article in Digital discovery, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
What it found
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Who cites it
28 citing papers in PubMed, 93 citations in OpenAlex.
- Learning a chemistry-aware latent space for molecular encoding and generation with a large-scale transformer variational autoencoder.Journal of cheminformatics · 2026Article
- Generative AI in structure-based drug discovery.BMC biology · 2026Review
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Molecular LEGION: incalculably large coverage of chemical space around the NLRP3 target.Scientific data · 2026Article
- Generative Multiobjective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design.Industrial & engineering chemistry research · 2026Article
- Sample-efficient generative molecular design using memory manipulation.Nature machine intelligence · 2026Article
- Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors.Nature biotechnology · 2025Article
- Stereochemistry-aware string-based molecular generation.PNAS nexus · 2025Article
- Reverse engineering molecules from fingerprints through deterministic enumeration and generative models.Journal of cheminformatics · 2025Article
- Benchmarking 3D Structure-Based Molecule Generators.Journal of chemical information and modeling · 2025Article
- Generative artificial intelligence based models optimization towards molecule design enhancement.Journal of cheminformatics · 2025Review
- Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Using GNN property predictors as molecule generators.Nature communications · 2025Article
- Uncertainty quantification with graph neural networks for efficient molecular design.Nature communications · 2025Article
- Large language models open new way of AI-assisted molecule design for chemists.Journal of cheminformatics · 2025Article
- Inverse Design of Singlet-Fission Materials with Uncertainty-Controlled Genetic Optimization.Angewandte Chemie (International ed. in English) · 2025Article
- Self-Driving Laboratories for Chemistry and Materials Science.Chemical reviews · 2024Review
- Inverse mapping of quantum properties to structures for chemical space of small organic molecules.Nature communications · 2024Article
- Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning.JACS Au · 2024Article
- Artificial design of organic emittersChemical science · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Inverse molecular design involves algorithms that sample molecules with specific target properties from a multitude of candidates and can be posed as an optimization problem. High-dimensional optimization tasks in the natural sciences are commonly tackled
Identifiers
What OpenQuestion holds
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.