| Title | Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model |
| Authors | Mariana Rossi; Kevin Rossi; Alan M. Lewis; Mathieu Salanne; Andrea Grisafi |
| DOI | doi:10.1021/acs.jpclett.5c00165 |
| Type | Journal article |
| Published in | The Journal of Physical Chemistry Letters |
| Published by | American Chemical Society (ACS) |
| ISSNs | 1948-7185; 1948-7185 |
| Link | https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c00165 |
| Title | Uncertainty in the era of machine learning for atomistic modeling |
| Authors | Federico Grasselli; Venkat Kapil; Silvia Bonfanti; Kevin Rossi; Sanggyu Chong |
| DOI | doi:10.1039/D5DD00102A |
| Type | Journal article |
| Published in | Digital Discovery |
| Published by | Royal Society of Chemistry (RSC) |
| ISSN | 2635-098X |
| Link | http://pubs.rsc.org/en/content/articlepdf/2025/DD/D5DD00102A |
| Title | Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe$_2$ |
| Authors | Luka Benić; Federico Grasselli; Chiheb Ben Mahmoud; Dino Novko; Ivor Lončarić |
| DOI | doi:10.48550/arXiv.2505.05384 |
| Type | Article |
| Published by | arXiv |
| Title | Harnessing machine learning for efficient large-scale interatomic potential for sildenafil and pharmaceuticals containing H, C, N, O, and S |
| Authors | E. Nikidis; N. Kyriakopoulos; R. Tohid; K. Kachrimanis; J. Kioseoglou |
| DOI | doi:10.1039/D4NR00929K |
| Type | Journal article |
| Published in | Nanoscale |
| Published by | Royal Society of Chemistry (RSC) |
| ISSNs | 2040-3364; 2040-3372 |
| Link | http://pubs.rsc.org/en/content/articlepdf/2024/NR/D4NR00929K |
| Title | RGBChem: Image-Like Representation of Chemical Compounds for Property Prediction |
| Authors | Rafał Stottko; Radosław Michalski; Bartłomiej M. Szyja |
| DOI | doi:10.1021/acs.jctc.5c00291 |
| Type | Journal article |
| Published in | Journal of Chemical Theory and Computation |
| Published by | American Chemical Society (ACS) |
| ISSNs | 1549-9618; 1549-9626 |
| Link | https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00291 |
| Title | Efficient training of machine learning potentials for metallic glasses: CuZrAl validation |
| Authors | Antoni Wadowski; Anshul D. S. Parmar; Jesper Byggmästar; Jan S. Wróbel; Mikko J. Alava; Silvia Bonfanti |
| DOI | doi:10.48550/arXiv.2501.00589 |
| Type | Article |
| Published by | arXiv |
| Title | Tuning Electronic Properties of Nanoporous Graphene |
| Authors | Bernhard Kretz; Ivor Lončarić |
| DOI | doi:10.1021/acs.inorgchem.5c01115 |
| Type | Journal article |
| Published in | Inorganic Chemistry |
| Published by | American Chemical Society (ACS) |
| ISSNs | 0020-1669; 1520-510X |
| Link | https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01115 |