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MD-BAX: A general-purpose Bayesian design framework for molecular dynamics simulations with input-dependent noise.

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Title: MD-BAX: A general-purpose Bayesian design framework for molecular dynamics simulations with input-dependent noise.
Authors: Tan T; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA., Chen TY; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA., Breese JR; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA., Hall LM; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA., Paulson JA; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
Source: The Journal of chemical physics [J Chem Phys] 2026 Feb 28; Vol. 164 (8).
Publication Type: Journal Article
Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Tan+T%22">Tan T</searchLink>; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.<br /><searchLink fieldCode="AU" term="%22Chen+TY%22">Chen TY</searchLink>; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.<br /><searchLink fieldCode="AU" term="%22Breese+JR%22">Breese JR</searchLink>; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.<br /><searchLink fieldCode="AU" term="%22Hall+LM%22">Hall LM</searchLink>; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.<br /><searchLink fieldCode="AU" term="%22Paulson+JA%22">Paulson JA</searchLink>; Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, USA.; Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Institute+of+Physics%22">American Institute of Physics </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>0375360 <i>Publication Model: </i>Print <i>Cited Medium: </i>Internet <i>ISSN: </i>1089-7690 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2200219606%22">00219606 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Phys <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1063/5.0310019
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              Text: 2026 Feb 28
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