Rafael Gómez-Bombarelli
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Year of Publication:2021
A priori control of zeolite phase competition and intergrowth with high-throughput simulations
Science,pp.eabh3350,2021
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Year of Publication:2021
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Year of Publication:2021
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
The Journal of Chemical Physics,vol.154,pp.174109,2021
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Year of Publication:2023
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Year of Publication:2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Nature Communications,vol.12,pp.5104,2021
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Year of Publication:2022
Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning
Machine Learning: Science and Technology,2022
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Year of Publication:2020
Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks
Nature Machine Intelligence,vol.2,pp.749–752,2020
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Year of Publication:2021
Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms
The Journal of Physical Chemistry C,vol.125 (5),pp.3009-3017,2021
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Year of Publication:2020
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
The Journal of Chemical Physics,vol.153,pp.164501,2020
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Year of Publication:2020
Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids
Chemical Communications,2020