Princeton UniversityDepartment of Chemical & Biological Engineering
Rosen Research Group

Rosen Research Group

Publications

Google Scholar ↗

Submitted Articles and Pre-Prints

Notation: * corresponding author · † equal contribution

47

Agentic Laboratories of the Future: Towards World Models for Scientific Discovery ↗

K. Fu, Y. Wu, L. Lyu, S. Li, S. Huang, S. Xu, J. Zheng, X. Liu, S. Liu, G. Barbone, Y. Liu, L. Fan, Y. Zhu, M. Davis, K. Jiang, S. Yang, X. Kuang, Y. Luo, F. Dominici, C. Curtis, X. Qiu, A. Abadie, C. Uhler, M. Tang, J.C. Wu, J. Li, J. Toettcher, J.L. Avalos, R. Rojansky, H. Zhao, J.P.A. Ioannidis, B. Rand, E. Lundberg, A.S. Rosen, Z. Liu, S. Kelley, T. Montine, C.V. Theodoris, K.S. Pollard, F. Li, X. Zhang, T. Peng, D. Basov, X. Qian, E. Xing, J. Leskovec, N. Shah, Z. Bao, P. Perona, S. Wu, C. Brangwynne, L. Cong*, M. Wang*. DOI: 10.20944/preprints202608.0213.v1

46

Designing High-Valent Copper-Oxo Complexes Through Ligand Engineering

K. Yao†, X. Wang†, S. Iyer, A.S. Rosen*, R.Q. Snurr*

45

The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models ↗

D.S. Levine†, M. Shuaibi†, M. Hasyim, K. Michel, E.W.C. Spotte-Smith, M.G. Taylor, M.R. Hasyim, K. Michel, I. Batatia, G. Csányi, M. Dzamba, P. Eastman, N.C. Frey, X. Fu, V. Gharakhanyan, A.S. Krishnapriyan, J.A. Rackers, S. Raja, A. Rizvi, A.S. Rosen, Z. Ulissi, S. Vargas, C.L. Zitnick, S.M. Blau*, B.M. Wood*. arXiv:2505.08762 (2025).

Published and In Press

39

A Foundation Model for Atomistic Materials Chemistry ↗

I. Batatia†, P. Benner†, Y. Chiang†, A.M. Elena†, D.P. Kovács†, J. Riebesell†, X.R. Advincula, M. Asta, M. Avaylon, W.J. Baldwin, F. Berger, N. Bernstein, A. Bhowmik, F. Bigi, S.M. Blau, V. Cărare, M. Ceriotti, S. Chong, J.P. Darby, S. De, F. Della Pia, V.L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, F. Falcioni, A.C. Ferrari, J.L.A. Gardner, M.J. Gawkowski, A. Genreith-Schriever, J. George, R.E.A. Goodall, J. Grandel, C.P. Grey, P. Grigorev, S. Han, W. Handley, H.H. Heenen, K. Hermansson, C.H. Ho, S. Hofmann, C. Holm, J. Jaafar, K.S. Jakob, H. Jung, V. Kapil, A.D. Kaplan, N. Karimitari, J.R. Kermode, P. Kourtis, N. Kroupa, J. Kullgren, M.C. Kuner, D. Kuryla, G. Liepuoniute, C. Lin, J.T. Margraf, I.-B. Magdău, A. Michaelides, J.H. Moore, A.A. Naik, S.P. Niblett, S.W. Norwood, N. O’Neill, C. Ortner, K.A. Persson, K. Reuter, A.S. Rosen, L.A.M. Rosset, L.L. Schaaf, C. Schran, B.X. Shi, E. Sivonxay, T.K. Stenczel, C. Sutton, V. Svahn, T.D. Swinburne, J. Tilly, C. van der Oord, S. Vargas, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W.C. Witt, T. Wolf, F. Zills, G. Csányi*, Journal of Chemical Physics, 163, 184110 (2025).

36

Accelerated Data-Driven Materials Science with the Materials Project ↗

M.K. Horton, P. Huck, R.X. Yang, J.M. Munro, S. Dwaraknath, A.M. Ganose, R.S. Kingsbury, M. Wen, J.-X. Shen, T.S. Mathis, A.D. Kaplan, K. Berket, J. Riebesell, J. George, A.S. Rosen, E.W.C. Spotte-Smith, M.J. McDermott, O.A. Cohen, A. Dunn, M. Kuner, G.M. Rignanese, G. Hautier, G. Petretto, D. Waroquiers, S.M. Griffin, J.B. Neaton, D.C. Chrzan, M. Asta, S. Cholia, G. Ceder, S.P. Ong, A. Jain, K.A. Persson*, Nature Materials (2025).

35

Atomate2: Modular Workflows for Materials Science ↗

A.M. Ganose*, H. Sahasrabuddhe, M. Asta, K. Beck, T. Biswas, A. Bonkowski, J. Bustamante, X. Chen, Y. Chiang, J. Clary, D. Chrzan, O. Cohen, C. Ertural, M. Gallant, J. George, S. Gerits, R. Goodall, R. Guha, G. Hautier, M. Horton, A.D. Kaplan, R.S. Kingsbury, M.C. Kuner, B. Li, X. Linn, M.J. McDermott, R.S. Mohanakrishnan, A.N. Naik, J.B. Neaton, K.A. Persson, G. Petretto, T.A.R. Purcell, F. Ricci, B. Rich, J. Riebesell, G.-M. Rignanese, A.S. Rosen, M. Scheffler, J. Schmidt, J.-X. Shen, A. Sobolev, R. Sundararaman, C. Tezak, V. Trinquet, J.B. Varley, D. Vigil-Fowler, D. Wang, D. Waroquiers, M. Wen, H. Yang, H. Zheng, J. Zheng, Z. Zhu, A. Jain*, Digital Discovery, 4, 1944–1973 (2025).

32

A Recipe for Charge Density Prediction ↗

X. Fu*, A.S. Rosen, K. Bystrom, R. Wang, A. Musaelian, B. Kozinsky, T. Smidt, T.S. Jaakola, Advances in Neural Information Processing Systems (NeurIPS), 37, 9727-9752 (2024).

26

Jobflow: Computational Workflows Made Simple ↗

A.S. Rosen, M. Gallant, J. George, J. Riebesell, H. Sahasrabuddhe, J.X. Shen, M. Wen, M.L. Evans, G. Petretto, D. Waroquiers, G.‑M. Rignanese, K.A. Persson, A. Jain, A.M. Ganose*, Journal of Open Source Software, 9, 5995 (2024).