Simone was born in Milan, Italy, and grew up in Bergamo. He studied Materials Chemistry at the University of St Andrews, Scotland, with a year-long industrial placement at Diamond Light Source, the UK’s national synchrotron facility, where he worked on chirally modified nickel nanoparticles for asymmetric hydrogenation. After a summer internship in the group of Prof Steven E. Wheeler at the Center for Computational Quantum Chemistry (University of Georgia, USA), in 2019 he  joined Prof Clemence Corminboeuf’s Laboratory for Computational Molecular Design (LCMD) at the EPFL. In 2023, he completed his PhD on the development of computational and data-driven tools for organocatalysis. He was then awarded a SNSF Postdoc.Mobility grant to conduct Postdoctoral work in the groups of Prof Matthew S. Sigman at the University of Utah and Prof Abigail G. Doyle at UCLA. In Salt Lake City and Los Angeles, he designed machine learning workflows for predicting the enantioselectivity of mechanistically complex reactions with only sparse data available for training. In 2026, he was awarded a Return CH Postdoc.Mobility fellowship with the Sparr group to develop transfer learning protocols for reaction discovery and optimization, through an external collaboration with Hoffmann-La Roche. 

Simone is fond of hiking, snowboarding, and is an aerialist with 8+ years of experience, regularly training and performing on aerial silks and straps. 

Arto, O.; Gallarati, S.; Hinge, S.; Miguélez, R.; Merino, I.; Niemeyer, J.; Sigman, M. S.; Barrio, P. 
Understanding Selectivities in Gold(I)-Catalyzed Intramolecular C(sp³)–H Bond Functionalization Through Predictive Statistical Analysis. 
ACS Catal. 2026, 16, 14775–14782. 

LeSueur, A.; Bianchi, P.; Gallarati, S.; Lefave, S. J.; Sigman, M. S. 
Best Practices and Considerations for Applying Multiple Linear Regression in Organic Chemistry Research. 
J. Org. Chem. 2026, 91 (17), 5733–5744.

Gallarati, S.; Bucci, E. M.; Doyle, A. G.; Sigman, M. S. 
Transferable Enantioselectivity Models from Sparse Data. 
Nature 2026, 651, 637–646.

Célerse, F.; Wodrich, M. D.; Vela, S.; Gallarati, S.; Fabregat, R.; Juraskova, V.; Corminboeuf, C. 
From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials. 
J. Chem. Inf. Model. 2024, 64 (4), 1201–1212.

Chen, X.; Alijani, S.; Gallarati, S.; Tessore, F.; Jose Delgado, J.; Gianolio, D.; Villa, A.; Arrigo, R. 
Investigation on the Structure and Performance of Supported Ni Nanoparticles for the Hydrogenation of Furfural. 
ChemCatChem2024, 16 (20), e202400229.

Gallarati, S.; van Gerwen, P.; Laplaza, R.; Brey, L.; Makaveev, A.; Corminboeuf, C. 
A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as a Primary Target. 
Chem. Sci. 2024, 15 (10), 3640–3660.

Gallarati, S.; van Gerwen, P.; Schoepfer, A. A.; Laplaza, R.; Corminboeuf, C. 
Genetic Algorithms for the Discovery of Homogeneous Catalysts. 
CHIMIA2023, 77 (1/2), 39.

Gallarati, S.; van Gerwen, P.; Laplaza, R.; Fabrizio, A.; Vela, S.; Corminboeuf, C. 
OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts. 
Chem. Sci. 2022, 13, 13782–13794.

Yang, G.; Wu, H.; Gallarati, S.; Corminboeuf, C.; Wang, Q.; Zhu, J. 
Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement. 
J. Am. Chem. Soc. 2022, 144 (31), 14047–14052.

Gallarati, S.; Fabregat, R.; Juraskova, V.; Inizan, T. J.; Corminboeuf, C. 
How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts? 
J. Org. Chem. 2022, 87 (14), 8849–8857.

Gallarati, S.; Laplaza, R.; Corminboeuf, C. 
Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance Their Activity. 
Org. Chem. Front. 2022, 9 (15), 4041–4051.

Wodrich, M. D.; Chang, M.; Gallarati, S.; Woźniak, Ł.; Cramer, N.; Corminboeuf, C. 
Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions. 
Chem. Eur. J. 2022, 28 (41), e202200399.

Laplaza, R.; Gallarati, S.; Corminboeuf, C. 
Genetic Optimization of Homogeneous Catalysts. 
Chem. Methods2022, e202100107.

Fujii, T.; Gallarati, S.; Corminboeuf, C.; Wang, Q.; Zhu, J. 
Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes. 
J. Am. Chem. Soc. 2022, 144 (20), 8920–8926.

Gallarati, S.; Fabregat, R.; Laplaza, R.; Bhattacharjee, S.; Wodrich, M. D.; Corminboeuf, C. 
Reaction-Based Machine Learning Representations for Predicting the Enantioselectivity of Organocatalysts. 
Chem. Sci. 2021, 12 (20), 6879–6889.

Gallarati, S.; Dingwall, P.; Fuentes, J. A.; Bühl, M.; Clarke, M. L. 
Understanding Catalyst Structure–Selectivity Relationships in Pd-Catalyzed Enantioselective Methoxycarbonylation of Styrene. 
Organometallics2020, 39 (24), 4544–4556.

Arrigo, R.; Gallarati, S.; Schuster, M. E.; Seymour, J. M.; Gianolio, D.; da Silva, I.; Callison, J.; Feng, H.; Proctor, J. E.; Ferrer, P.; Venturini, F.; Grinter, D.; Held, G. 
Influence of Synthesis Conditions on the Structure of Nickel Nanoparticles and Their Reactivity in Selective Asymmetric Hydrogenation. 
ChemCatChem2020, 12 (5), 1491–1503.

Aoki, Y.; Bauer, M.; Braun, T.; Cadge, J.; Davies, D.; Durand, D. J.; Eisenstein, O.; Ess, D.; Fairlamb, I.; Fey, N.; Gallarati, S.; George, M.; Greaves, M.; Halse, M.; Hamilton, A.; Harvey, J.; Haynes, A.; Hintermair, U.; Hulme, A. N.; Ishii, Y.; Jakoobi, M.; Jensen, V. R.; Kennepohl, P.; Kuwata, S.; Lei, A.; Lloyd-Jones, G.; Love, J.; Lovelock, K.; Lynam, J.; Macgregor, S.; Marder, T. B.; Meijer, E. J.; Morgan, P.; Morris, R. H.; Mwansa, J.; Nelson, D.; Odom, A.; Perutz, R.; Reiher, M.; Renny, J.; Roithová, J.; Schafer, L.; Schilter, D.; Scott, S.; Slattery, J.; Walton, J.; Wilden, J. D.; Wong, C.-Y.; Yaman, T.; Young, T. 
Physical Methods for Mechanistic Understanding: General Discussion. 
Faraday Discuss. 2019, 220 (0), 144–178.

Aoki, Y.; Bauer, M.; Braun, T.; Cadge, J. A.; Clarke, G. E.; Durand, D. J.; Eisenstein, O.; Gallarati, S.; Greaves, M.; Harvey, J.; Haynes, A.; Hintermair, U.; Hulme, A. N.; Ishii, Y.; Jakoobi, M.; Jensen, V. R.; Kennepohl, P.; Kuwata, S.; Lei, A.; Lloyd-Jones, G.; Love, J.; Lynam, J.; Macgregor, S.; Morris, R. H.; Nelson, D.; Odom, A.; Perutz, R.; Reiher, M.; Renny, J.; Roithova, J.; Schafer, L.; Scott, S.; Seavill, P. W.; Slattery, J.; Takao, T.; Walton, J.; Wilden, J. D.; Wong, C.-Y.; Young, T. 
Mechanistic Insight into Organic and Industrial Transformations: General Discussion. 
Faraday Discuss. 2019, 220 (0), 282–316.

Bauer, M.; Cadge, J.; Davies, D.; Durand, D. J.; Eisenstein, O.; Ess, D.; Fey, N.; Gallarati, S.; George, M.; Hamilton, A.; Harvey, J.; Hintermair, U.; Hulme, A. N.; Ishii, Y.; Jensen, V. R.; Lloyd-Jones, G.; Love, J.; Lynam, J.; Macgregor, S.; Marder, T. B.; Meijer, E. J.; Morgan, P.; Morris, R. H.; Mwansa, J.; Odom, A.; Perutz, R.; Reiher, M.; Schafer, L.; Slattery, J.; Young, T. 
Computational and Theoretical Approaches for Mechanistic Understanding: General Discussion. 
Faraday Discuss. 2019, 220 (0), 464–488.

Adishev, A.; Arrigo, R.; Baletto, F.; Bordet, A.; Bukhtiyarov, V.; Carosso, M.; Catlow, R.; Conway, M.; Davies, J.; Davies, P.; De Masi, D.; Demirci, C.; Edwards, J. K.; Friend, C.; Gallarati, S.; Hargreaves, J.; Huang, H.; Hutchings, G.; Lai, S.; Lamberti, C.; Macino, M.; Marchant, D.; Murayama, T.; Odarchenko, Y.; Peron, J.; Prati, L.; Quinson, J.; Richards, N.; Rogers, S.; Russell, A.; Selvam, P.; Shah, P.; Shozi, M.; Skylaris, C.-K.; Soulantica, K.; Spolaore, F.; Tooze, B.; Torrente-Murciano, L.; Trunschke, A.; Venezia, B.; Walker, J.; Whiston, K. 
Control of Catalytic Nanoparticle Synthesis: General Discussion. 
Faraday Discuss. 2018, 208(0), 471–495.

Arrigo, R.; Badmus, K.; Baletto, F.; Boeije, M.; Bowker, M.; Brinkert, K.; Bugaev, A.; Bukhtiyarov, V.; Carosso, M.; Catlow, R.; Chanerika, R.; Davies, P. R.; Dononelli, W.; Freund, H.-J.; Friend, C.; Gallarati, S.; Gates, B.; Genest, A.; Gibson, E. K.; Hargreaves, J.; Helveg, S.; Huang, H.; Hutchings, G.; Irvine, N.; Johnston, R.; Lai, S.; Lamberti, C.; Macginley, J.; Marchant, D.; Murayama, T.; Nome, R.; Odarchenko, Y.; Quinson, J.; Rogers, S.; Russell, A.; Said, S.; Sermon, P.; Shah, P.; Simoncelli, S.; Soulantica, K.; Spolaore, F.; Tooze, B.; Torrente-Murciano, L.; Trunschke, A.; Willock, D.; Zhang, J. 
The Challenges of Characterising Nanoparticulate Catalysts: General Discussion. 
Faraday Discuss. 2018, 208 (0), 339–394.