Princeton UniversityDepartment of Chemical & Biological Engineering
Rosen Research Group

Rosen Research Group

Publications

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Submitted Articles and Pre-Prints

Notation: * corresponding author · † equal contribution

51

Pymatgen: 15 Years of Community Growth, New Functionality, and Future Prospects

J. George†, M.K. Horton†, A.D. Kaplan†, S.R. Kavanagh†, J. Riebesell†, A.S. Rosen†, H. Yang†, F. Adams, M. Amachraa, O. Andriuc, O.A. Ashour, S. Bajaj, E. Banyas, L. Barroso-Luque, K. Berket, N. Bernstein, A. Bhardwaj, A.H.U. Bhatti, S.M. Blau, B. Bocklund, A. Bonkowski, D. Broberg, G. Brunin, K. Bystrom, C.A. Cardot, R. Chang, C. Chen, W. Chen, X. Chen, Y. Chiang, K. Choudhary, O.A. Cohen, M.D. Costa, S.T. Dacek III, M. de Jong, T. Demeyere, A.K. Dozier, A. Dunn, S. Dwaraknath, M.T. Dylla, K. Eimre, A.R. Epstein, C. Ertural, M. Esters, M.L. Evans, J. Falke, A. Fekete, B. Field, A. Fonari, N.C. Frey, D.W. Gaines II, A.M. Ganose, M. Giantomassi, R.E.A. Goodall, P.-F. Gostin, A. Gupta, V.-A. Ha, G. Hautier, N. Heinsdorf, M.F. Herbst, T. Hou, P. Huck, Y. Ikeda, A.J. Jackson, S. Jayaraman, F.R. Kearns, S. Kim, R.S. Kingsbury, A.M. Krajewski, Y. Kumagai, M.C. Kuner, W.T. Laderer, W. Li, X.-G. Li, Y.H. Liang, H. Liu, K. Liu, M. Liu, A. Lutfi, O. Marchand, M.J. McDermott, B.K. Medasani, F. Meng, K.D. Miller, H. Miranda, R.S. Mohanakrishnan, J.H. Montoya, G.C. Moore, B.J. Morgan, J.M. Munro, K. Muraoka, A.A. Naik, W. O'Leary, A. Onwuli, J. Park, D.F. Parsons, K. Pei, G. Petretto, T.A.R. Purcell, J. Qi, X. Qu, I. Radchenko, N.N. Rajput, F. Ricci, B.S. Rich, W.D. Richards, G.-M. Rignanese, X. Ruan, G. Salvato Vallverdu, J. Schmidt, J.-X. Shen, R. Shimogawa, K. Shinohara, A.K. Singh, E. Sivonxay, S. Smeets, T.E. Smidt, A. Sobolev, E.W.C. Spotte-Smith, C. Stihl, W. Sun, J.D. Sundberg, Y. Suzuki, L. Talirz, H. Tang, E. Taw, C. Tezak, F. Therrien, S.D. Thiel, S.B. Torrisi, M.E. Turiansky, K. Ueltzen, M.J. van Setten, J. Vieten, S. Vijay, N. Wagner, F. Wan, A. Wang, J. Wang, Z. Wang, L. Ward, T. Warford, D. Waroquiers, M. Wen, O. Weser, N. Winner, D. Winston, M. Wolloch, B.M. Wood, R. Woods-Robinson, Y. Xiao, Y. Xie, F. Yalcin, R.X. Yang, W. Ye, P. Zarabadi-Poor, J. Zeng, H. Zhao, K. Zheng, H. Zhu, Z. Zhu, N.E.R. Zimmermann, D. Zügner, K.A. Persson, A. Jain, S.P. Ong*

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†, 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.C. 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, 24, 1522–1532 (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.A. 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. Jaakkola, 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).