Implicit Delta Learning of High Fidelity Neural Network Potentials

Authors: Thaler, Stephan, Gabellini, Cristian, Shenoy, Nikhil, Tossou, Prudencio

Subject Terms: Physics - Chemical Physics, Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2412.06064

OpenQDC: Open Quantum Data Commons

Authors: Gabellini, Cristian, Shenoy, Nikhil, Thaler, Stephan, Canturk, Semih, McNeela, Daniel, Beaini, Dominique, Bronstein, Michael, Tossou, Prudencio

Subject Terms: Physics - Chemical Physics, Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2411.19629

Gotta be SAFE: A New Framework for Molecular Design

Authors: Noutahi, Emmanuel, Gabellini, Cristian, Craig, Michael, Lim, Jonathan S. C, Tossou, Prudencio

Subject Terms: Computer Science - Machine Learning, Quantitative Biology - Biomolecules

Access URL: http://arxiv.org/abs/2310.10773

Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets

Authors: Beaini, Dominique, Huang, Shenyang, Cunha, Joao Alex, Li, Zhiyi, Moisescu-Pareja, Gabriela, Dymov, Oleksandr, Maddrell-Mander, Samuel, McLean, Callum, Wenkel, Frederik, Müller, Luis, Mohamud, Jama Hussein, Parviz, Ali, Craig, Michael, Koziarski, Michał, Lu, Jiarui, Zhu, Zhaocheng, Gabellini, Cristian, Klaser, Kerstin, Dean, Josef, Wognum, Cas, Sypetkowski, Maciej, Rabusseau, Guillaume, Rabbany, Reihaneh, Tang, Jian, Morris, Christopher, Koutis, Ioannis, Ravanelli, Mirco, Wolf, Guy, Tossou, Prudencio, Mary, Hadrien, Bois, Therence, Fitzgibbon, Andrew, Banaszewski, Błażej, Martin, Chad, Masters, Dominic

Subject Terms: Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2310.04292

The importance of molecular structure and functionalization of oxo-graphene sheets for gene silencing

Authors: Reina, Giacomo, Gabellini, Cristian, Maranska, Maria, Grote, Fabian, Chin, Shan Min, Jacquemin, Lucas, Berger, François, Posocco, Paola, Eigler, Siegfried, Bianco, Alberto

Source: In Carbon 15 August 2022 195:69-79

Unveiling Liquid‐Phase Exfoliation of Graphite and Boron Nitride Using Fluorescent Dyes Through Combined Experiments and Simulations.

Authors: He, Yilin, Qian, Xuliang, da Silva, Guilherme Carneiro Queiroz, Gabellini, Cristian, Lucherelli, Matteo Andrea, Biagiotti, Giacomo, Richichi, Barbara, Ménard‐Moyon, Cécilia, Gao, Huajian, Posocco, Paola, Bianco, Alberto

Source: Small; 6/26/2024, Vol. 20 Issue 26, p1-12, 12p

Spotting Local Environments in Self-Assembled Monolayer-Protected Gold Nanoparticles.

Authors: Gabellini, Cristian¹ (AUTHOR), Şologan, Maria² (AUTHOR), Pellizzoni, Elena² (AUTHOR), Marson, Domenico¹ (AUTHOR), Daka, Mario² (AUTHOR), Franchi, Paola³ (AUTHOR), Bignardi, Luca⁴ (AUTHOR), Franchi, Stefano⁵ (AUTHOR), Posel, Zbyšek⁶ (AUTHOR), Baraldi, Alessandro⁴ (AUTHOR), Pengo, Paolo² (AUTHOR), Lucarini, Marco³ (AUTHOR) marco.lucarini@unibo.it, Pasquato, Lucia² (AUTHOR) l.pasquato@units.it, Posocco, Paola¹ (AUTHOR) paola.posocco@dia.units.it

Source: ACS Nano. 12/27/2022, Vol. 16 Issue 12, p20902-20914. 13p.