Journal Article (93)
2023
Journal Article
107 (4), L041406 (2023)
Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field. Physical Review B
Journal Article
11 (15), pp. 5251 - 5261 (2023)
Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings. Biomaterials Science
Journal Article
14, 5121 (2023)
Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides. Nature Communications
Journal Article
9, 37 (2023)
An Artificial Neural Network for Surrogate Modeling of Stress Fields in Viscoplastic Polycrystalline Materials. npj Computational Materials
Journal Article
130 (23), 236301 (2023)
Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters
Journal Article
24 (4), pp. 1 - 22 (2023)
Efficient Structure-preserving Support Tensor Train Machine. Journal of Machine Learning Research
Journal Article
171, 103776 (2023)
Inverse design of dual-phase steel microstructures using generative machine learning model and Bayesian optimization. International Journal of Plasticity
Journal Article
9 (1), 179 (2023)
Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy. npj Computational Materials
Journal Article
14 (1), 7410 (2023)
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications
Journal Article
35 (9), 2209100 (2023)
Observation of Multi-Directional Energy Transfer in a Hybrid Plasmonic–Excitonic Nanostructure. Advanced Materials
Journal Article
159, 114110 (2023)
Recent advances in the SISSO method and their implementation in the SISSO plus plus code. The Journal of Chemical Physis
Journal Article
234, 115542 (2023)
Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms. Scripta Materialia
Journal Article
3 (1), pp. 101 - 114 (2023)
A machine learning route between band mapping and band structure. Nature Computational Science 2022
Journal Article
129 (6), 066401 (2022)
Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach. Physical Review Letters
Journal Article
61 (50), e202209016 (2022)
Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition
Journal Article
237, 113517 (2022)
Free, flexible and fast: Orientation mapping using the multi-core and GPU-accelerated template matching capabilities in the Python-based open source 4D-STEM analysis toolbox Pyxem. Ultramicroscopy
Journal Article
2 (11), pp. 1773 - 1780 (2022)
Identifying Sequential Residue Patterns in Bitter and Umami Peptides. ACS Food Science & Technology
Journal Article
3 (1), 015011 (2022)
Machine learning the derivative discontinuity of density-functional theory. Machine Learning: Science and Technology
Journal Article
478 (2262), 20210883 (2022)
Discovery of Nonlinear Dynamical Systems using a Runge-Kutta Inspired Dictionary-based Sparse Regression Approach. Proceedings of the Royal Society A
Journal Article
28 (4), pp. 1038 - 1053 (2022)
Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis
Journal Article
41 (23), pp. 3581 - 3588 (2022)
Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: A Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofuran Synthesis via C-O Bond Activation. Organometallics
Journal Article
214, 111750 (2022)
Machine-learning-based surrogate modeling of microstructure evolution using phase-field. Computational Materials Science
Journal Article
225, 117522 (2022)
Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale. Acta Materialia
Journal Article
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
Journal Article
6 (1), 71 (2022)
Deep learning framework for uncovering compositional and environmental contributions to pitting resistance in passivating alloys. npj Materials Degradation