| Malte Franke | Visiting Master’s Student from RWTH Aachen | |
| Bjarke Hastrup | Visiting PhD Student from DTU (2024-2025) | Completing PhD at DTU |
| Antonia Kuhn | Visiting Master’s Student from ETH Zurich (2024) | Now PhD Student at ETH Zurich (Computational Chemistry Group) |
| Jiayu Peng | Postdoc (2022-2024) | Now Assistant Professor at University at Buffalo |
| Lucien Brey | Visiting Master’s Student from EPFL (2024) | Now ML Scientist @ Atinary Technologies |
| Aik Rui Tan | PhD Student (2019-2024) | Now Software Engineer at Applied Materials |
| Kevin Greenman | PhD Student (2019-2024) | Now Assistant Professor at Catholic Institute of Technology |
| Ray Wang | UROP (2023-2024)
| Pursuing SB in Computer Science at MIT (2025) |
| Temujin Orkhon | UROP (2023-2024) | Pursuing SB in Chemistry at MIT (2026) |
| Rohil Badkundri | UROP from Harvard (2023-2024) | Now at EvolutionaryScale |
| Eiji Kanda | Visitor from Toyota Motor Corporation (Japan) | Now at Toyota Motor Corporation (Japan) |
| James Damewood | PhD Student (2018-2024) | |
| Johannes Dietschreit | Postdoc (2021-2023) | Now Group Leader at University of Vienna |
| Robert Strothmann | Visiting PhD Student from Fritz Haber Institute | Completing PhD at Fritz Haber Institute |
| Amin Debabeche | Visiting Master’s Student from EPFL | |
| Simon Axelrod | PhD Student (2019-2023) | Now at D.E. Shaw Research (DESRES) |
| Lucia Vina Lopez | Visiting Postbaccalaureate Researcher (2022-2023) | Rejoined our group as PhD Student |
| Gavin Winter | PhD Student (2020-2023) | |
| Yuliia Orlova | Master’s Student (2021-2023) | Now at Schrodinger |
| Yitong Tseo | PhD Student (2022-2023) | |
| Nga (Neri) Vu | MSRP (2023) | Pursuing BS in Chemical Engineering at Bucknell University (2025) |
| Max Tiefenbacher | Visiting PhD Student from University of Vienna (2023) | Completing PhD at University of Vienna |
| Saumya Thakur | Visiting BS/MS Researcher from IIT – Bombay (2022-2023) | Now at Accenture Japan |
| Jonathan Shan | UROP (2022-2023) | Pursuing BASc in MSE at University of Toronto (2024) |
| Temiloluwa Akande | UROP (2023) | Pursuing BS Chemical Engineering at Howard University (2024) |
| Jaclyn Lunger | PhD Student (2020-2023) | Now at Flagship Pioneering FL96 |
| Tetsunori Morishita | Visitor (2022-2023) | Now at Toyota Motor Corporation (Japan) |
| Nathan Walemba | Visiting Master’s Student, University of Oxford (2022-2023) | Now at J.P. Morgan |
| Reisel Millán Cabrera | Postdoc (2021-2022) | Now a Postdoc at Instituto de Tecnología Química (ITQ) (UPV-CSIC) |
| Alor Sahoo | UROP (2022) | Pursuing SB in Computer Science at MIT (2026) |
| Martin Šípka | Visiting PhD Student (2022) | Completing PhD at Charles University (Prague, Czech Republic) |
| Hoje Chun | Visiting PhD Student (2022) | Rejoined our group as a postdoc |
| Wujie Wang | PhD Student (2018-2022) | Now at Generate Biomedicines |
| Jessica Karaguesian | Master’s Student (2020-2022) | Now a Knight-Hennessy Scholar / PhD Student at Stanford |
| Gabe Bradford | Master’s Student (2020-2022) | Now at Urbix |
| Daniel Schwalbe-Koda | PhD Student (2018-2022) | Now a postdoc at LLNL, Incoming Assistant Professor at UCLA DMSE |
| Somesh Mohapatra | PhD Student (2018-2022) | Now at Caterpillar, Inc. |
| Omar A. Santiago-Reyes | UROP (2020-2022) | Now a PhD Student at Caltech |
| Joyce An | UROP (2020-2022) | Now a PhD Student at Stanford |
| Cale Gregory | UROP (2022) | Pursuing SB in Computer Science at MIT (2023) |
| Elenna Kim | UROP (2022) | Pursuing SB in Computer Science at MIT (2025) |
| Aditi Saayujya | UROP (2021-22) | Pursuing SB in Materials Science and Engineering at MIT (2022) |
| Johannes P. Dürholt | Visitor (2022) | Now at Evonik |
| Jakub Lála | Visiting Master’s Student, Imperial College London (2021) | Now at The Francis Crick Institute / Nucleate |
| Yu Yang (Fredrik) Liu | Postdoc (2020-2021) | Now Founder at DeepVerse |
| Shi Jun Ang | Postdoc (2019-2021) | Now at A*STAR (Singapore) |
| Tzuhsiung (Nick) Yang | Postdoc (2019-2021) | Now Assistant Professor at National Tsing Hua University (NTHU) |
| Ricky Osterude Rey | UROP (2019-2020) | Now at Tesla |
| Diego Raygoza-Castanos | UROP (2019-2020) | Pursuing SB in Computer Science and Mathematics at MIT (2022) |
| William H Harris | Master’s Student (2018-2020) | Now at Apro Resources, Inc |
| Daniel Marti Dafcik | Visiting Master’s Student, ETH Zurich (2020) | Now a PhD Student at Oxford University |
| Jurģis Ruža | Visiting Master’s Student, EPFL (2020) | Rejoined our group as a DMSE PhD student |
| Alexis Gervaix | Visiting Master’s Student, EPFL (2019) | Now at GentleTouch / Swiss Airtainer |
| Alexandra Dima | UROP (2018) | Now a SWE at Hudson River Trading |
| Soumya Ram | UROP (2018) | Now an Applied Scientist at Microsoft |
| Darnell Granberry | UROP (2018) | Now an ML Engineer at New York Structural Biology Center |
