Learning Pair Potentials using Differentiable Simulations. arXiv:2209.07679. 2022;. .
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials. 2022;. .
Examining graph neural networks for crystal structures: limitation on capturing periodicity. arXiv:2208.05039. 2022;. .
Neural Scaling of Deep Chemical Models. ChemRxiv. 2022;. .
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential. Nature Communications. 2022;13:3440. .
Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining. Chemistry of Materials. 2022;. .
From Free-Energy Profiles to Activation Free Energies. The Journal of Chemical Physics. 2022;157:084113. .
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx. Angewandte Chemie International Edition. 2022;. .
Learning Matter: Materials Design with Machine Learning and Atomistic Simulations. Accounts of Materials Research. 2022;. .
Generative Coarse-Graining of Molecular Conformations. arXiv:2201.12176 [Internet]. 2022;. https://arxiv.org/abs/2201.12176 .
Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials. The Journal of Physical Chemistry C. 2022;126(4):2264–2275. .
Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties. Nature Chemistry. 2022;14:85-93. .
Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning. npj Computational Materials. 2022;8:61. .
Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 2022;13(4):1152 - 1162. .
Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning. Machine Learning: Science and Technology. 2022;. .
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation. Scientific Data. 2022;9:185. .
Graph theory-based structural analysis on density anomaly of silica glass. arXiv:2111.07452 [Internet]. 2021;. https://arxiv.org/abs/2111.07452 .
Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers. JACS Au. 2021;1(11):2009–2020. .
Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins. JACS Au. 2021;1(10):1621–1630. .
Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design. ChemRxiv. 2021;. .
Discovering relationships between OSDAs and zeolites through data mining and generative neural networks. ACS Central Science. 2021;7:858–867. .
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming. In International Conference on Machine Learning [Internet]. 2021. https://arxiv.org/abs/2105.07246 .
Data-Driven Design of Biselective Templates for Intergrowth Zeolites. The Journal of Physical Chemistry Letters. 2021;12:10689-10694. .
A priori control of zeolite phase competition and intergrowth with high-throughput simulations. Science. 2021;:eabh3350. .
Deep learning to design nuclear-targeting abiotic miniproteins. Nature Chemistry. 2021;. .
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites. The Journal of Chemical Physics. 2021;154:174109. .
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks. Nature Communications. 2021;12:5104. .
Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms. The Journal of Physical Chemistry C. 2021;125 (5):3009-3017. .
Machine learning and big-data in computational chemistry. Handbook of Materials Modeling: Methods: Theory and Modeling. 2020;:1939–1962. .
Molecular machine learning with conformer ensembles. arXiv:2012.08452 [Internet]. 2020;. https://arxiv.org/abs/2012.08452 .
Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks. Nature Machine Intelligence. 2020;2:749–752. .
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks. The Journal of Chemical Physics. 2020;153:164501. .
Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis. ChemRxiv. 2020;. .
Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids. Chemical Communications. 2020;. .
Generative Models for Automatic Chemical Design. In: . Machine Learning Meets Quantum Physics. Cham: Springer International Publishing; 2020. pp. 445 - 467. .
Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces. Chem. 2020;7(3):738-51. .
Differentiable Molecular Simulations for Control and Learning. arXiv:2003.00868 [Internet]. 2020;. https://arxiv.org/abs/2003.00868 .
Data-driven modeling and learning in science and engineering. Comptes Rendus Mécanique. 2019;347:845–855. .
Computational discovery of organic LED materials. Comput. Mater. Disc. 2019;:423–446. .
The Materials Research Platform: Defining the Requirements from User Stories. Matter. 2019;1(6):1433 - 1438. .
Coarse-graining auto-encoders for molecular dynamics. npj Computational Materials. 2019;5(1):125. .
Graph similarity drives zeolite diffusionless transformations and intergrowth. Nature Materials. 2019;18:1177 - 1179. .
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries. J. Mater. Chem. A. 2019;7:12833-12841. .
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules. ACS Central Science. 2018;4(2):268 - 276. .
Reaction: The Near Future of Artificial Intelligence in Materials Discovery. Chem. Elsevier; 2018;4(6):1189 - 1190. .
UV-Vis spectrophotometry of quinone flow battery electrolyte for: In situ monitoring and improved electrochemical modeling of potential and quinhydrone formation. Physical Chemistry Chemical Physics. 2017;19. .
Anthraquinone Derivatives in Aqueous Flow Batteries. Advanced Energy Materials. 2017;7. .
Photocell optimization using dark state protection. Physical Review Letters. 2016;117. .
Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: Towards rational design of anti-microbial surfaces. Physical Chemistry Chemical Physics. 2016;18. .
Turbocharged molecular discovery of OLED emitters: From high-throughput quantum simulation to highly efficient TADF devices. In Proceedings of SPIE - The International Society for Optical Engineering. 2016. .
A redox-flow battery with an alloxazine-based organic electrolyte. Nature Energy. 2016;1. .
Combinatorial design of OLED-emitting materials. In Digest of Technical Papers - SID International Symposium. 2015. .
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery. Annual Review of Materials Research. 2015. .
Synthesis and investigation of donor-porphyrin-acceptor triads with long-lived photo-induced charge-separate states. Chemical Science. 2015;6. .
Convolutional networks on graphs for learning molecular fingerprints. In Advances in Neural Information Processing Systems. 2015. .
Vibration-assisted resonance in photosynthetic excitation-energy transfer. Physical Review A - Atomic, Molecular, and Optical Physics. 2014;90. .
Alkylating potential of styrene oxide: Reactions and factors involved in the alkylation process. Chemical Research in Toxicology. 2014;27. .
Interference by nitrous acid decomposition in the kinetic study of nitrosation reactions. International Journal of Chemical Kinetics. 2014;46. .
Mechanisms of lactone hydrolysis in acidic conditions. Journal of Organic Chemistry. 2013;78. .
Mechanisms of lactone hydrolysis in neutral and alkaline conditions. Journal of Organic Chemistry. 2013;78. .
Genotoxic halofuranones in water: Isomerization and acidity of mucohalic acids. Journal of Physical Organic Chemistry. 2012;25. .
DNA damage by genotoxic hydroxyhalofuranones: An in silico approach to MX. Environmental Science and Technology. 2012;46. .
Connecting the chemical and biological reactivity of epoxides. Chemical Research in Toxicology. 2012;25. .
Erratum: Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model (Chemical Research in Toxicology (2012) 25:6 (1176-1191) DOI: 10.1021/tx300065v). Chemical Research in Toxicology. 2012;25. .
Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model. Chemical Research in Toxicology. 2012;25. .
Taurine-nitrite interaction as a precursor of alkylation mechanisms. Food Chemistry. 2012;134. .
DNA-damaging disinfection byproducts: Alkylation mechanism of mutagenic mucohalic acids. Environmental Science and Technology. 2011;45. .
Reactivity of mucohalic acids in water. Water Research. 2011;45. .
Reactivity of p-nitrostyrene oxide as an alkylating agent. A kinetic approach to biomimetic conditions. Organic and Biomolecular Chemistry. 2011;9. .
Reactivity of the mutagen l,4-dinitro-2-methylpyrrole as an alkylating agent. Journal of Organic Chemistry. 2010;75. .
Reactivity of acrylamide as an alkylating agent: A kinetic approach. Journal of Physical Organic Chemistry. 2010;23. .
Alkylating potential of oxetanes. Chemical Research in Toxicology. 2010;23. .
Computational study of the acid dissociation of esters and lactones. A case study of diketene. Journal of Organic Chemistry. 2009;74. .
Computational calculation of equilibrium constants: Addition to carbonyl compounds. Journal of Physical Chemistry A. 2009;113. .
Kinetic study of the neutral and base hydrolysis of diketene. Journal of Physical Organic Chemistry. 2009;22. .
Solvent effects in the decomposition reaction of some products formed by the reaction of sorbic acid with sodium nitrite: 1, 4-dinitro-2-methylpyrrole and ethylnitrolic acid. Journal of Physical Organic Chemistry. 2009;22. .
Sorbate-nitrite interactions: Acetonitrile oxide as an alkylating agent. Chemical Research in Toxicology. 2009;22. .
Alkylating potential of N-phenyl-N-nitrosourea. Journal of Physical Organic Chemistry. 2009;22. .
Chemical reactivity and biological activity of diketene. Chemical Research in Toxicology. 2008;21. .
Reactivity of some products formed by the reaction of sorbic acid with sodium nitrite: Decomposition of 1,4-dinitro-2-methylpyrrole and ethylnitrolic acid. Journal of Agricultural and Food Chemistry. 2008;56. .
Optical switching of a photochromic bis-phenylazo compound in PMMA films. Journal of Materials Science. 2007;42. .
Ring-opening reactions of benzotriazoles with Wittig reagents. Tetrahedron Letters. 2006;47. .