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RESEARCH PAPER · Faraday Discussions · 2018

The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

Christopher M. Collins, George R. Darling, Matthew J. Rosseinsky

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42 direct citing works

The Flexible Unit Structure Engine (FUSE) for probe structure-based composition predictionOriginalChemically directed structure evolution for crystal structure prediction16Crystal Structure Prediction via Oblivious Local Search3Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning29Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning2Combinatorial Algorithms for Multidimensional Necklaces0The k-Centre Selection Problem for Multidimensional Necklaces.0Into the Unknown: How Computation Can Help Explore Uncharted Material Space65A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO–Al 2 O 3 –SiO 2 phase field6Reinforcement learning in crystal structure prediction13Optimality guarantees for crystal structure prediction53Structural and Combinatorial Properties of 2-Swap Word Permutation Graphs1Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials6Statistically Derived Proxy Potentials Accelerate Geometry Optimization of Crystal Structures2First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations1Integration of generative machine learning with the heuristic crystal structure prediction code FUSE7First Order Methods for Geometric Optimization of Crystals: Experimental Analysis3Exploration of Chemical Space Through Automated Reasoning3Exploration of Chemical Space Through Automated Reasoning3Concluding remarks: Faraday Discussion on data-driven discovery in the chemical sciences1Exploration of crystal chemical space using text-guided generative artificial intelligence34An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction2Crystal Structure Prediction, A Challenging and Fundamental Problem0PPO-based deepcluster agent: efficient determination of global minima structures in Ag–Cu nanoalloys by deep reinforcement learning4Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units0

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24 direct citing papers saved.

  1. Chemically directed structure evolution for crystal structure prediction

    Physical Chemistry Chemical Physics · 2020-01-01

    Paul M. Sharp, Matthew Stephen Dyer, George R. Darling, John B. Claridge, Matthew J. Rosseinsky

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  2. Crystal Structure Prediction via Oblivious Local Search

    arXiv (Cornell University) · 2020-01-01

    Dmytro Antypov, Argyrios Deligkas, Vladimir V. Gusev, Matthew J. Rosseinsky, Paul G. Spirakis, Michail Theofilatos

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  3. Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning

    Angewandte Chemie International Edition · 2021-05-06

    Christopher M. Collins, Matthew J. Rosseinsky, Quinn Gibson, Michael W. Gaultois, Michael Moran, Richard Feetham, Michael J. Pitcher, Matthew Stephen Dyer, C. Delacotte, Marco Zanella, Claire A. Murray, Györgyi Glodán, Olivier Pérez, D. Pelloquin, Troy D. Manning, Jonathan Alaria, George R. Darling, John B. Claridge, Matthew J. Rosseinsky

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  4. Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning

    Angewandte Chemie · 2021-05-06

    Christopher M. Collins, Luke M. Daniels, Quinn Gibson, Michael W. Gaultois, Michael Moran, Richard Feetham, Michael J. Pitcher, Matthew Stephen Dyer, C. Delacotte, Marco Zanella, Claire A. Murray, Györgyi Glodán, Olivier Pérez, D. Pelloquin, Troy D. Manning, Jonathan Alaria, George R. Darling, John B. Claridge, Matthew J. Rosseinsky

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  5. Combinatorial Algorithms for Multidimensional Necklaces

    arXiv (Cornell University) · 2021-08-04

    Duncan Adamson, Argyrios Deligkas, Vladimir V. Gusev, Igor Potapov

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  6. The k-Centre Selection Problem for Multidimensional Necklaces.

    arXiv (Cornell University) · 2021-08-04

    Duncan Adamson, Argyrios Deligkas, Vladimir V. Gusev, Igor Potapov

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  7. Into the Unknown: How Computation Can Help Explore Uncharted Material Space

    Journal of the American Chemical Society · 2022-10-07

    Austin M. Mroz, Víctor Posligua, Andrew Tarzia, Emma Helen Wolpert, Kim E. Jelfs

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  8. A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO–Al 2 O 3 –SiO 2 phase field

    Chemical Communications · 2023-01-01

    Euan M. Duncan, Amandine Ridouard, Franck Fayon, Emmanuel Véron, Cécile Genevois, Mathieu M. B. Allix, Christopher M. Collins, Michael J. Pitcher

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  9. Reinforcement learning in crystal structure prediction

    Digital Discovery · 2023-01-01

    Elena Zamaraeva, Christopher M. Collins, Dmytro Antypov, Vladimir V. Gusev, Rahul Savani, Matthew Stephen Dyer, George R. Darling, Igor Potapov, Matthew J. Rosseinsky, Paul G. Spirakis

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  10. Optimality guarantees for crystal structure prediction

    Nature · 2023-07-05

    Vladimir V. Gusev, Duncan Adamson, Argyrios Deligkas, Dmytro Antypov, Christopher M. Collins, Piotr Krysta, Igor Potapov, George R. Darling, Matthew Stephen Dyer, Paul G. Spirakis, Matthew J. Rosseinsky

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  11. Structural and Combinatorial Properties of 2-Swap Word Permutation Graphs

    Lecture notes in computer science · 2024-01-01

    Duncan Adamson, Nathan Flaherty, Igor Potapov, Paul G. Spirakis

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  12. Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

    The Journal of Chemical Physics · 2024-02-07

    Andrij Vasylenko, Benjamin M. Asher, Christopher M. Collins, Michael W. Gaultois, George R. Darling, Matthew Stephen Dyer, Matthew J. Rosseinsky

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  13. Statistically Derived Proxy Potentials Accelerate Geometry Optimization of Crystal Structures

    ChemPhysChem · 2024-04-03

    Dmytro Antypov, Christopher M. Collins, Andrij Vasylenko, Vladimir V. Gusev, Michael W. Gaultois, George R. Darling, Matthew Stephen Dyer, Matthew J. Rosseinsky

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  14. First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations

    Advanced Theory and Simulations · 2024-05-19

    Antonia Tsili, Matthew Stephen Dyer, Vladimir V. Gusev, Piotr Krysta, Rahul Savani

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  15. Integration of generative machine learning with the heuristic crystal structure prediction code FUSE

    Faraday Discussions · 2024-05-30

    Christopher M. Collins, Hasan Muhammad Sayeed, George R. Darling, John B. Claridge, Taylor D. Sparks, Matthew J. Rosseinsky

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  16. First Order Methods for Geometric Optimization of Crystals: Experimental Analysis

    Advanced Theory and Simulations · 2024-06-07

    Antonia Tsili, Matthew Stephen Dyer, Vladimir V. Gusev, Piotr Krysta, Rahul Savani

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  17. Exploration of Chemical Space Through Automated Reasoning

    Angewandte Chemie International Edition · 2024-10-22

    Judith Clymo, Christopher M. Collins, Katie M. Atkinson, Matthew Stephen Dyer, Michael W. Gaultois, Vladimir V. Gusev, Matthew J. Rosseinsky, Sven Schewe

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  18. Exploration of Chemical Space Through Automated Reasoning

    Angewandte Chemie · 2024-10-22

    Judith Clymo, Christopher M. Collins, Katie M. Atkinson, Matthew Stephen Dyer, Michael W. Gaultois, Vladimir V. Gusev, Matthew J. Rosseinsky, Sven Schewe

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  19. Concluding remarks: Faraday Discussion on data-driven discovery in the chemical sciences

    Faraday Discussions · 2024-11-04

    Andrew Ian Cooper

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  20. Exploration of crystal chemical space using text-guided generative artificial intelligence

    Nature Communications · 2025-05-12

    Hyunsoo Park, Anthony Onwuli, Aron Walsh

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  21. An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction

    Crystal Growth & Design · 2025-10-23

    Jennie Martin, Michele Ceriotti, Graeme Matthew Day

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  22. Crystal Structure Prediction, A Challenging and Fundamental Problem

    Communications in computer and information science · 2025-10-31

    Duncan Adamson

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  23. PPO-based deepcluster agent: efficient determination of global minima structures in Ag–Cu nanoalloys by deep reinforcement learning

    Applied Physics A · 2026-05-11

    Malik Ahmed Mubeen, Muqaddas Shaheen Malik, Fuyi Chen

    Read original paper ↗ ·

  24. Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units

    Journal of Chemical Theory and Computation · 2026-06-23

    Jordan A. Dorrell, Graeme Matthew Day

    Read original paper ↗ ·
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