186 results on '"Ceriotti, Michele"'
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2. Surface segregation in high-entropy alloys from alchemical machine learning
3. Mechanism of Charge Transport in Lithium Thiophosphate
4. Accelerated chemical science with AI
5. Robustness of Local Predictions in Atomistic Machine Learning Models
6. Physics-Inspired Equivariant Descriptors of Nonbonded Interactions
7. scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
8. Machine Learning of Atomic-Scale Properties Based on Physical Principles
9. Machine-Learning of Atomic-Scale Properties Based on Physical Principles
10. Fast evaluation of spherical harmonics with sphericart
11. Atomic-Scale Representation and Statistical Learning of Tensorial Properties
12. scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
13. Modeling high-entropy transition metal alloys with alchemical compression
14. Machine Learning of Atomic-Scale Properties Based on Physical Principles
15. 2021 JCP Emerging Investigator Special Collection
16. A data-driven interpretation of the stability of organic molecular crystals
17. A smooth basis for atomistic machine learning
18. Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
19. Incompleteness of graph neural networks for points clouds in three dimensions
20. Comment on “Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions” [J. Chem. Phys. 156, 034302 (2022)]
21. Beyond potentials: Integrated machine learning models for materials
22. Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
23. Predicting hot-electron free energies from ground-state data
24. A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids
25. Unified theory of atom-centered representations and message-passing machine-learning schemes
26. Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
27. Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
28. Ranking the synthesizability of hypothetical zeolites with the sorting hat
29. 2020 JCP Emerging Investigator Special Collection
30. Reply to: On the liquid–liquid phase transition of dense hydrogen
31. Bayesian probabilistic assignment of chemical shifts in organic solids
32. Learning Electron Densities in the Condensed Phase
33. Local invertibility and sensitivity of atomic structure-feature mappings
34. Optimal radial basis for density-based atomic representations
35. Introduction: Machine Learning at the Atomic Scale
36. Gaussian Process Regression for Materials and Molecules
37. Importance of Nuclear Quantum Effects for NMR Crystallography
38. Quantum vibronic effects on the electronic properties of solid and molecular carbon
39. Physics-Inspired Structural Representations for Molecules and Materials
40. Improving sample and feature selection with principal covariates regression
41. Chemical physics software
42. Modeling the Ga/As binary system across temperatures and compositions from first principles
43. Machine learning meets chemical physics
44. The role of feature space in atomistic learning
45. Finite-temperature materials modeling from the quantum nuclei to the hot electron regime
46. Efficient implementation of atom-density representations
47. Author Correction: Simulating the ghost: quantum dynamics of the solvated electron
48. Uncertainty estimation for molecular dynamics and sampling
49. Simulating the ghost: quantum dynamics of the solvated electron
50. Origins of structural and electronic transitions in disordered silicon
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