* Corresponding authors

^a Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland
E-mail: mail@kjablonka.com

^b Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

^c Department of Chemistry, McGill University, Montreal, Quebec, Canada

^d Reincarnate Inc., USA

^e Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK

^f Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

^g National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

^h Independent Researcher, San Diego, CA, USA

ⁱ Mechanical Engineering and Materials Science, Duke University, USA

^j Material Measurement Laboratory, National Institute of Standards and Technology, Maryland, USA

^k Department of Chemical Engineering, University of Rochester, USA

^l Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

^m Institut de la Matière Condensée et des Nanosciences (IMCN), UCLouvain, Chemin des Étoiles 8, Louvain-la-Neuve, Belgium

ⁿ Matgenix SRL, 185 Rue Armand Bury, 6534 Gozée, Belgium

^o Instituto de Ciencia y Tecnología del Carbono (INCAR), CSIC, Francisco Pintado Fe 26, 33011 Oviedo, Spain

^p Department of Computer Science, University of Chicago, Chicago, Illinois 60637, USA

^q Computer Science, University of California, Berkeley, CA 94704, USA

^r Bundesanstalt für Materialforschung und -prüfung, Unter den Eichen 87, 12205 Berlin, Germany

^s Francis Crick Institute, 1 Midland Rd, London NW1 1AT, UK

^t American Family Insurance Data Science Institute, University of Wisconsin–Madison, Madison, WI 53706, USA

^u Department of Chemical Engineering, University of Washington, Seattle, WA 98105, USA

^v OpenBioML.org, UK

^w Stability.AI, UK

^x Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095, USA

^y Department of Computer Science, University of Chicago, Chicago, IL 60490, USA

^z Data Science and Learning Division, Argonne National Lab, USA

^aa Globus, University of Chicago, Data Science and Learning Division, Argonne National Lab, USA
E-mail: blaiszik@uchicago.edu

^ab Department of Computer Science, University of Chicago, Data Science and Learning Division, Argonne National Lab, USA