Publications | Stefan P. Schmid

2026

Bayesian Optimization for General Reaction Conditions

S. P. Schmid, E. M. Rajaonson, C.-T. Ser, M. Haddadnia, S. X. Leong, A. Aspuru-Guzik, A. Kristiadi, K. Jorner, F. Strieth-Kalthoff

Schmid et al., arXiv:2502.18966, 2025

End-to-End Conditions Generation for High-Throughput Experimentation under Practical Constraints

L. Tarricone, S. P. Schmid, V. Jost, M. Lutz, G. Schneider, G. Wuitschik, K. Jorner

Tarricone et al., ChemRxiv, 2026

Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport

M. Franke, S. P. Schmid, Z. Ivkovic, K. Jorner, A. Krause

Franke et al., arXiv:2606.07239, 2026

General Reaction Conditions via Data-driven Optimisation

S. P. Schmid, K. Jorner

S. P. Schmid, K. Jorner, Chimia 2026, 80, 242

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

K. D. Vogiatzis, C. Corminboeuf, A. Nova, K. Jorner, J. Kästner, M. Meuwly, P. Schwaller, V. Böttcher, M. Drosou, E. Fako, H. Hoppe, Z. Ivkovic, N. Iwanojko, D. A. Pantazis, S. P. Schmid, K. Szenes, A. Tetenoire, M. Reiher

Vogiatzis et al., J. Am. Chem. Soc. 2026, 148, 9, 9143-9155

Rapid generation of transition-state conformer ensembles via constrained distance geometry

S. P. Schmid, H. Seng, T. Klay, K. Jorner

Schmid et al., J. Chem. Inf. Model. 2026, 66, 5, 2777–2790

2025

Educating Future Chemists in the Age of AI: A Digital Chemistry Course

L. Jacot-Descombes*, S. P. Schmid*, K. Jorner

Jacot-Descombes et al., Chimia 2025, 79, 689

LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature

M. Lederbauer, S. Betala, X. Li, A. Jain, A. Sehaba, G. Channing, G. Germain, A. Leonescu, F. Flaifil, A. Amayuelas, A. Nozadze, S. P. Schmid, M. Zaki, S. K. Ethirajan, E. Pan, M. Franckel, A. Duval, N.M. Krishnan, S. P Gleason

Lederbauer et al., arXiv:2510.26824, 2025

Bayesian optimization hackathon for chemistry and materials

S. Baird, M. Ansari, Z. Afzal, Q. Ai, A. Al-Feghali, M. Alain, M. Altamirano, T. Andrews, A. S. Anker, R. Ansari, S. A. Appiah, R. Astudillo, R. Azam, M. Azzouzi, S. K. BVS, B. Blaiszik, A. Borisova, A. Bran, P. Cai, T.-Y. Chen, C. Chong, S. Corapi, M. Croxall, G. Dovonon, J. M. N. Duarte, A. Falkowski, G. Fisicaro, M. Fitzner, Q. Gallagher, S. Gaznaghi, J. Genzling, C. Griehl, R.-R. Griffiths, T. Guo, K. Guo, N. Gupta, A. Gupta, M. Haddadnia, Y. Han, J. Hoche, A. V. Hopp, M. Huang, A. Ijishakin, R. Issa, Y. Kang, J. Kim, A. Kudva, R. Laplaza, M. Lederbauer, S. X. Leong, P. W. Leu, V. M. Li, M. Li, T. Liu, S. Lo, J. Lala, O. Mamun, O. Melville, M. Mitsakis, C. Movassaghi, M. R. Muthyala, M. Muller, B. Nan, D. Nguyen, D. Ongari, A. Onwuli, C. Ozkan, S. Pablo-Garcia, E. Pan, R. Panda, S. Park, J. Park, D. Plessers, T. Plotz, E. M. Rajaonson, B. Rankovic, J. Ren, R. Rihana, J. Ruza, A. S. Nair, C. Salbego, E. L. Saldivar, A. San, C. Schenk, S. P. Schmid, D. Schubert, P. Schwaller, C.-T. Ser, M. S. Priyadarshini, Y. Shen, K. Shen, J. Shi, F. Sorourifar, A. Sosic, T. Sparks, J. C. Spies, F. Strieth-Kalthoff, S. Sudhakar, A. Sundar, A. Tamburro, C. Tamura, Y. Tang, D. Tang, N. Thota, M. E. T. S. Azadi, G. Tom, S. Truong, R. V. Albornoz, L. Walter, L. Wang, F. Wang, A. Wang, Y. Wang, J. Watchorn, B. Weiser, G. Wellawatte, A. Wieczorek, T. Wurger, I. Yakavets, J. Zeitler, S. Zhang, Y. Zhao, Y. Zhu, R. Zhu, Y. Zou

Baird et al., ChemRxiv, 2025

2024

Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis

S. P. Schmid*, L. Schlosser*, F. Glorius, K. Jorner

Schmid et al., Beilstein J. Org. Chem. 2024, 20, 2280–2304

Self-Driving Laboratories for Chemistry and Materials Science

G. Tom, S. P. Schmid, S. G. Baird, Y. Cao, K. Darvish, H. Hao, S. Lo, S. Pablo-García, E. M. Rajaonson, M. Skreta, N. Yoshikawa, S. Corapi, G. D. Akkoc, F. Strieth-Kalthoff, M. Seifrid, A. Aspuru-Guzik

Chem. Rev. 2024, 124, 16, 9633–9732

2023

Active Site Descriptors from 95Mo NMR Signatures of Silica-Supported Mo-Based Olefin Metathesis Catalysts

Z. J. Berkson, R. Zhu, C. Ehinger, L. Lätsch, S. P. Schmid, D. Nater, S. Pollitt, O. V. Safonova, S. Bjorgvinsdottir, A. B. Barnes, Y. Román-Leshkov, G. A. Price, G. J. Sunley, C. Copéret

J. Am. Chem. Soc. 2023, 145, 23, 12651–12662

2022

Elucidation of radical-and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons

A. Cesarini, S. Mitchell, G. Zichittella, M. Agrachev, S. P. Schmid, G. Jeschke, Z. Pan, A. Bodi, P. Hemberger, J. Pérez-Ramírez

Nat Catal 5, 605–614 (2022)