ArticleProceedings of the National Academy of Sciences of the United States of America2022
Accurate prediction of ice nucleation from room temperature water.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
- A High-Throughput Platform for Measuring and Predicting Vitrification Behavior in Multicomponent Aqueous Solutions.ACS applied materials & interfaces · 2026Article
- A high throughput platform for measuring and predicting vitrification behavior in multicomponent aqueous solutions.bioRxiv : the preprint server for biology · 2026Article
- Electrofreezing of Supercooled Water at -0.5 °C Induced by Al and Mg Electrodes via a Chemical Cooperative Process of "Ice-Making Species" and Electric Field.Journal of the American Chemical Society · 2025Article
- Genetic Surfaceome E. coli Reprogramming Enables Selective Water Oxidation.Advanced materials (Deerfield Beach, Fla.) · 2025Article
- Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM.Nature communications · 2025Article
- The effect of salt additives on the glycine crystallization pathway revealed by studying one crystal nucleation at a time.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Melting domain size and recrystallization dynamics of ice revealed by time-resolved x-ray scattering.Nature communications · 2023Article
- Are Neural Network Potentials Trained on Liquid States Transferable to Crystal Nucleation? A Test on Ice Nucleation in the mW Water Model.The journal of physical chemistry. B · 2023Article
- Deep learning for unravelling features of heterogeneous ice nucleation.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Accurate prediction of ice nucleation from room temperature water.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
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3 authors.
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Abstract
Crystal nucleation is one of the most fundamental processes in the physical sciences and almost always occurs heterogeneously with the aid of a nucleating substrate. No example of nucleation is more ubiquitous and impactful than the formation of ice, vital to fields as diverse as geology, biology, aeronautics, and climate science. However, despite considerable effort, we still cannot predict a priori the efficacy of a nucleating agent. Here we utilize deep learning methods to accurately predict nucleation ability from images of room temperature liquid water-generated from molecular dynamics simulations-on a broad range of substrates. The resulting model, named IcePic, can rapidly and accurately infer nucleation ability, eliminating the requirement for either notoriously expensive simulations or direct experimental measurement. In an online poll, IcePic was found to significantly outperform humans in predicting the ice nucleating efficacy of materials. By analyzing the typical errors made by humans, as well as the application of reverse interpretation methods, physical insights into the role the water contact layer plays in ice nucleation have been obtained. Moving forward, we suggest that IcePic can be used as an easy, cheap, and rapid way to discern the nucleation ability of substrates, also with potential for learning other properties related to interfacial water.
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