دنبال کردن
Andrea Anelli
Andrea Anelli
Digital Drug Development @ Roche
ایمیل تأیید شده در roche.com
عنوان
نقل شده توسط
نقل شده توسط
سال
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials‏
G Imbalzano, A Anelli, D Giofré, S Klees, J Behler, M Ceriotti‏
The Journal of chemical physics 148 (24), 2018‏
3392018
Learning the electronic density of states in condensed matter‏
C Ben Mahmoud, A Anelli, G Csányi, M Ceriotti‏
Physical Review B 102 (23), 235130, 2020‏
1062020
Mapping uncharted territory in ice from zeolite networks to ice structures‏
EA Engel, A Anelli, M Ceriotti, CJ Pickard, RJ Needs‏
Nature communications 9 (1), 2173, 2018‏
782018
A Bayesian approach to NMR crystal structure determination‏
EA Engel, A Anelli, A Hofstetter, F Paruzzo, L Emsley, M Ceriotti‏
Physical Chemistry Chemical Physics 21 (42), 23385-23400, 2019‏
542019
Generalized Convex Hull Construction for Materials Discovery‏
A Anelli, EA Engel, CJ Pickard, M Ceriotti‏
Physical Review Materials 2, 103804, 2018‏
452018
Exploring the robust extrapolation of high-dimensional machine learning potentials‏
C Zeni, A Anelli, A Glielmo, K Rossi‏
Physical Review B 105 (16), 165141, 2022‏
262022
Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems‏
C Zeni, A Anelli, A Glielmo, S de Gironcoli, K Rossi‏
Digital Discovery 3 (1), 113-121, 2024‏
32024
The seventh blind test of crystal structure prediction: structure ranking methods‏
LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ...‏
Structural Science 80 (6), 2024‏
22024
The seventh blind test of crystal structure prediction: structure generation methods‏
LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ...‏
Structural Science 80 (6), 2024‏
22024
Comparative Analysis of Chemical Descriptors by Machine Learning Reveals Atomistic Insights into Solute–Lipid Interactions‏
JJ Lange, A Anelli, J Alsenz, M Kuentz, PJ O’Dwyer, W Saal, ...‏
Molecular Pharmaceutics, 2024‏
22024
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry‏
K Atz, DF Nippa, AT Müller, V Jost, A Anelli, M Reutlinger, C Kramer, ...‏
RSC Medicinal Chemistry 15 (7), 2310-2321, 2024‏
12024
Automatic solid form classification in pharmaceutical drug development‏
J Lange, L Komissarov, R Lang, DD Enkelmann, A Anelli‏
AI for Accelerated Materials Discovery (AI4MAT) NeurIPS 2024 Workshop, 2024‏
2024
Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules‏
A Anelli, H Dietrich, P Ectors, F Stowasser, T Bereau, M Neumann, ...‏
CrystEngComm 26 (41), 5845-5849, 2024‏
2024
Integrating machine learning in crystal structure prediction for pharmaceutical compounds‏
A Anelli, H Dietrich, P Ectors, F Stowasser, T Bereau, M Neumann, ...‏
Acta Crystallographica Section A: Foundations and Advances 78, a673-a673, 2022‏
2022
Machine learning potentials always extrapolate, it does not matter.‏
C Zeni, A Anelli, A Glielmo, K Rossi‏
arXiv e-prints, arXiv: 2112.10434, 2021‏
2021
Characterising Structure and Stability of Materials using Machine Learning‏
A Anelli‏
EPFL, 2020‏
2020
MS28-1-11 Integrating machine learning in crystal structure prediction for pharmaceutical compounds# MS28-1-11‏
A Anelli, H Dietrich, P Ectors, F Stowasser, T Bereau, M Neumann, ...‏
Foundations of Crystallography, 0‏
Group ID U12743‏
A Anelli, E Baldi, B Mahmoud, F Chiheb Bigi, M Ceriotti, R Cersonsky, ...‏
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–18