ArticleChemical science2019
A generalized deep learning approach for local structure identification in molecular simulations.
Article in Chemical science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- A local structural basis to distinguish amorphous ices.Nature communications · 2026Article
- Deciphering the complexities of crystalline state(s) with molecular simulations.Communications chemistry · 2025Review
- Calculating a Phase Diagram of a Simple Water Model Using Unsupervised Machine Learning on Simulation Data.Journal of chemical theory and computation · 2025Article
- Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Machine Learning Classification of Local Environments in Molecular Crystals.Journal of chemical theory and computation · 2024Article
- In-layer inhomogeneity of molecular dynamics in quasi-liquid layers of ice.Communications chemistry · 2024Article
- Protein-protein and protein-nucleic acid binding site prediction via interpretable hierarchical geometric deep learning.GigaScience · 2024Article
- Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery.Membranes · 2023Review
- Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning.Journal of chemical information and modeling · 2023Article
- Collective Variables for Crystallization Simulations-from Early Developments to Recent Advances.ACS omega · 2023Review
- A Deep Learning Framework Discovers Compositional Order and Self-Assembly Pathways in Binary Colloidal Mixtures.JACS Au · 2022Article
- Article
- BioS2Net: Holistic Structural and Sequential Analysis of Biomolecules Using a Deep Neural Network.International journal of molecular sciences · 2022Article
- A method to create real-like point clouds for 3D object classification.Frontiers in robotics and AI · 2022Article
- From predictive modelling to machine learning and reverse engineering of colloidal self-assembly.Nature materials · 2021Review
- Big-Data Science in Porous Materials: Materials Genomics and Machine Learning.Chemical reviews · 2020Review
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Identifying local structure in molecular simulations is of utmost importance. The most common existing approach to identify local structure is to calculate some geometrical quantity referred to as an order parameter. In simple cases order parameters are physically intuitive and trivial to develop (
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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.