ArticleJournal of chemical theory and computation2021
Efficient Amino Acid Conformer Search with Bayesian Optimization.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Deep active learning and knowledge transfer for rapid discovery of lithium metal battery electrolytes.Nature communications · 2026Article
- Active Learning-Assisted Exploration of [POAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Accelerated Lignocellulosic Molecule Adsorption Structure Determination.Journal of chemical theory and computation · 2024Article
- Data-Driven Compound Identification in Atmospheric Mass Spectrometry.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Bayesian Optimization in Drug Discovery.Methods in molecular biology (Clifton, N.J.) · 2024Article
- Enhancing the Search Performance of Bayesian Optimization by Creating Different Descriptor Datasets Using Density Functional Theory.ACS omega · 2023Article
- Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software.Journal of chemical theory and computation · 2023Article
- Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization.Journal of chemical information and modeling · 2023Article
- Initial Sample Selection in Bayesian Optimization for Combinatorial Optimization of Chemical Compounds.ACS omega · 2023Article
- Molecular Conformer Search with Low-Energy Latent Space.Journal of chemical theory and computation · 2022Article
- Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study.ACS applied materials & interfaces · 2022Article
- Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models.MRS bulletin · 2022Article
- Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.Topics in catalysis · 2022Article
- TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.Journal of cheminformatics · 2021Article
- Effective Use of Empirical Data for Virtual Screening against APJR GPCR Receptor.Molecules (Basel, Switzerland) · 2021Article
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5 authors.
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Abstract
Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determining conformer structures and energies. Here, we combine active-learning Bayesian optimization (BO) algorithms with quantum chemistry methods to address this challenge. Using cysteine as an example, we show that our procedure is both efficient and accurate. After only 1000 single-point calculations and approximately 80 structure relaxations, which is less than 10% computational cost of the current fastest method, we have found the low-energy conformers in good agreement with experimental measurements and reference calculations. To test the transferability of our method, we also repeated the conformer search of serine, tryptophan, and aspartic acid. The results agree well with previous conformer search studies.
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