Elia Schneider

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 593 citations · Full text

Crystal Structure, Engineering, Organic Chemistry +16

Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces

Elia Schneider, Luke Dai, Robert Q. Topper et al. · Physical Review Letters · 2017 · 142 citations

Geometric Learning, Ensemble Averages, Engineering +18

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

Alexander G. Shtukenberg, Qiang Zhu, Damien J. Carter et al. · Chemical Science · 2017 · 120 citations · Full text

Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations

Jutta Rogal, Elia Schneider, Mark E. Tuckerman · Physical Review Letters · 2019 · 98 citations · Full text

Engineering, Enhanced Sampling, Material Simulation +19

Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables

Joseph R. Cendagorta, Jocelyn Tolpin, Elia Schneider et al. · The Journal of Physical Chemistry B · 2020 · 55 citations

Geometric Learning, Engineering, Machine Learning +25