1. Modeling prebiotic chemistries with quantum accuracy at classical costs.
- Author
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Tiwary, Pratyush
- Subjects
- *
ARTIFICIAL neural networks , *GENERATIVE artificial intelligence , *PHYSICAL sciences , *MACHINE learning , *GRAPH neural networks , *CHEMISTRY education - Abstract
This article explores the use of Neural Network Potentials (NNPs) to model prebiotic chemistries accurately and efficiently. The authors present a scalable and generalizable approach for designing NNPs that can handle chemical reactivity in solvated systems. Through active learning and enhanced sampling techniques, they generate free-energy landscapes and calculate committors, finding a preference for the dissociative mechanism and identifying HPO4 2− as the more reactive species under prebiotic conditions. This research has the potential to enhance our understanding of prebiotic chemistry and its connection to the origins of life. The study acknowledges the need for further improvements, such as incorporating machine learning approaches and training neural network potentials using collective variables. The work was supported by the US Department of Energy. [Extracted from the article]
- Published
- 2024
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