Chemistry

Chemistry

• NEW P. Ou, A. A. Cervantes, M. Maadi, K. Baker, A Camillo, S. L. Gras, M. Kirley. Comparative study of Bayesian Network-based root cause analysis methods for chemical and bioprocess systems. Journal of Process Control, 160: 103674, 2026.
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• J. Zhou, D. Zhao, H. Qian, S. Tu, L. Xu. Multi-Objective Structure-Based Drug Design Using Causal Discovery. IEEE Transactions on Computational Biology and Bioinformatics, xx(xx): xx–xx, 2025.
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• A. Ghosh and S. Ghosh. Mapping causal pathways with structural modes fingerprint for perovskite oxides.  Machine Learning: Science and Technology, 5: 045014, 2024.
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• H. Dewantoro, A. Smith, P. Daoutidis. Causal Discovery for Topology Reconstruction in Industrial Chemical Processes. Industrial & Engineering Chemistry Research, 63(26): xx-xx, 2024.
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• J. Luo, Z. Jin, H. Jin, Q. Li, X. Ji, Y. Dai. Causal temporal graph attention network for fault diagnosis of chemical processes. Chinese Journal of Chemical Engineering, xx(xx): xx-xx, 2024.
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• P. Campomanes, M. Neri, B. A.C. Horta, U. F. Roehrig, S. Vanni, I. Tavernelli and U. Rothlisberger. Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle. Journal of the American Chemical Society, 136(10): 3842-3851, 2014.
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Material Science

• NEW X. Ni, Y. Amamoto, J. Kikuchi . Time-series profiling of structure–property relationships in biodegradable polymers via NMR-driven data science. npj Materials Degradation, 10: 53, 2026.
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• NEW X. Tan, J. Xing, S. Mahjoubi, P. Guo, Z. Wei, Y. Wang, J. Ren, L. Ai, W. Meng, Y. Bao. Explainable machine learning and life cycle assessment for sustainable design of fiber-reinforced asphalt concrete. Journal of Cleaner Production, 547: 147759, 2026.
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• A. Ghosh, P. Gayathri, S. Buvaneswaran, S. Ghosh. Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO4 Materials Using LiNGAM. Chemistry of Materials, xx (xx): xx–xx, 2026.
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• A. Ghosh, P. Gayathri, S. Buvaneswaran, S. Ghosh. Intervention strategies for polarization switching in hybrid improper ferroelectrics. arXiv:2512.02916, 2025.
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• Y. Yokoyama, K. Nakamura, N. Tanibata, H. Takeda, M. Karasuyama, R. Kobayashi, N. Takenaka, A. Yamada, M. Nakayama. Causal Relationship between Potential Shift and Molecular Structure in Concentrated Electrolytes. Journal of Physical Chemistry B, 129 (48): 12493–12502, 2025.
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• K. Gocho, M. Hamaie, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, R. Kobayashi. Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO4 Materials Using LiNGAM. Journal of Physical Chemistry C, 129 (2): 1035–1043, 2025.
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• C. Nelson, A. N. Morozovska, M. A. Ziatdinov, E. A. Eliseev, X. Zhang, I. Takeuchi, S. V. Kalinin. Mapping causal patterns in crystalline solids. APL Machine Learning, xx(xx): xx-xx, 2025.
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• K. Barakati, A. Molak, C. Nelson, X. Zhang, I. Takeuchi, S. V. Kalinin. Causal Discovery from Data Assisted by Large Language Models. arXiv:2503.13833, 2025.
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• C. Nelson , M. Ziatdinov , X. Zhang , R. Vasudevan , E. Eliseev , A. Morozovska, I. Takeuchi and S. Kalinin. Causal Analysis of Parameterized Atomic HAADF-STEM Across a Doped Ferroelectric Phase Boundary.  Microscopy and Microanalysis, 27(S1), 2762-2764, 2021.
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• C. Nelson, A. N. Morozovska, M. A. Ziatdinov, E. A. Eliseev, X. Zhang, I. Takeuchi, S. V. Kalinin. Mapping causal patterns in crystalline solids.  Arxiv preprint arXiv:2103.01951,2021.
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