Publications

A. Ghosh*, P. Gayathri, S. Buvaneswaran and S. Ghosh, "Causal reasoning for controlling polarization switching in hybrid improper ferroelectrics", Chem. Mater. 38, 2, 619-629 (2026). Article Link

M. Shaikh, A. Ghosh* and S. Ghosh, "Polar and electronic phase control through interacting structural modes", J. Phys. Mater., 9, 015014 (2026). Article Link 

A. Ghosh*, M. Ziatdinov, and S. V. Kalinin, "Active Deep kernel learning of molecular properties from structural embeddings", APL Mach. Learn. 3, 046103 (2025). Article Link 

L. Yao, S. Samantray, A. Ghosh, K. Roccapriore, L. Kovarik, S. Allec, and M. Ziatdinov, "Operationalizing serendipidity: Multi-agent AI workflows for enhanced materials characterization with theory-in-the-loop" (2025). Article Link in arxiv 

Z. Wu, K. M. Roccapriore, A. Ghosh, K. Xiao, R. R. Unocic, S. Jesse, R. Vasudevan and M. G. Boebinger, "Autonomous Fabrication of Tailored Defect Structures in 2D Materials using Machine Learning-enabled Scanning Transmission Electron Microscopy", (2025). Article Link in arXiv

S. Bagchi, A. Biswas, P.V. Balachandran, A. Ghosh* and P Ganesh, "Towards on-demand" van der Waals epitaxy with hpc-driven online ensemble sampling", (2025). Article Link in arxiv 

M. G. Boebinger, A. Ghosh et al. "Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy", npj Comput. Mater. 10, 260 (2024). Article Link 

A. Ghosh* and S. Ghosh, "Mapping causal pathways with structural modes fingerprint for perovskite oxides" , Mach. Learn.: Sci. Technol. 5, 045014 (2024). In focus issue on ML and the Physical Sciences. Article Link 

G. Saranathan, A. Ghosh*, et al., Active learning surrogates for integrating electron microscopy and computational insights from simulations in autonomous experiments", Proc. of the SC ’24 Workshops of The Int. Conf. on High Performance Comput., Network, Storage, and Analysis (2024). Article Link 

Z. Fox and A. Ghosh*, "Active causal learning for decoding chemical complexities with targeted interventions", Mach. Learn.: Sci. Technol. 5, 035056 (2024). In focus issue on Explainable Machine Learning in Sciences. Article Link 

M. G. Boebinger, D. E. Yilmaz, A. Ghosh et al., Direct Fabrication of Atomically Defined Pores in MXenes, Small Methods 8, 2400203 (2024). Article Link 

A. Ghosh*, P. Gayathri, M. Shaikh, and S. Ghosh, "Structural mode coupling in perovskite oxides using hypothesis-driven active learning", J. Phys. Mater. 7, 025014 (2024). Featured in Women’s Perspectives in Computational Materials Science. Article Link 

S.V. Kalinin, M. Ziatdinov, M. Ahmadi, A. Ghosh, K. Roccapriore, Y. Liu, and R. K. Vasudevan, "Designing workflows for materials characterization", Appl. Phys. Rev. 11, 011314 (2024). Article Link 

G. Palanichamy, S. Ghosh, and A. Ghosh*, "Predictive design of hybrid improper ferroelectric double perovskite oxides", Chem. Mater. 36, 2 (2024). Featured as front cover of journal. Article Link 

A. Ghosh*, Towards physics-informed explainable machine learning and causal models for materials research, Comput. Mater. Sci. 233, 112740 (2024). 

A. N. Morozovska, E. A. Eliseev, Y. Liu, K. P. Kelley, A. Ghosh et al., "Bending-induced isostructural transitions in ultrathin layers of van der Waals ferrielectrics", Acta Materialia, 263, 119519 (2024). Article Link 

G. Saranathan, M.Foltin, A.Tripathy, M. Ziatdinov, A. M. J. Koomthanam, S. Bhattacharya, A. Ghosh et al., Towards FAIR Workflows for Federated Experimental Sciences, IEEE Conference on Artificial Intelligence (CAI) (2024). Article Link 

Z. Fox and A. Ghosh*, "Active Causal Machine Learning for Molecular Property Prediction", AI4Mat NeurIPS Workshop (2023). Article Link 

M J Swamynadhan, A. Ghosh, and S. Ghosh, Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices", Mater. Horiz. 10, 5942 (2023). Article Link 

S. V. Kalinin, D. Mukherjee, K. Roccapriore, B. J. Blaiszik, A. Ghosh et al. "Machine learning for automated experimentation in scanning transmission electron microscopy", npj Comput. Mater. 9, 227 (2023). Article Link

A. Ghosh* et al., "Identification of novel organic polar materials: A machine learning study with importance sampling", APL Mach. Learn. 1, 046115 (2023). Article Link 

G. Saranathan, M. Foltin, A. Tripathy, M. Ziatdinov, A. M. J. Koomthanam, S. Bhattacharya, A. Ghosh et al., Proc. of Int. Conf. High Perform. Comput. Netw. Storage Anal. Towards Rapid Autonomous Electron Microscopy with Active Meta-Learning (2023). Article Link 

Y. Liu, A. N Morozovska, A. Ghosh, K. P Kelley, E. A Eliseev, J. Yao, Y. Liu, and S. V. Kalinin, "Stress and curvature effects in layered 2D ferroelectric CuInP2S6", ACS Nano 17, 22004 (2023). Article Link 

G. Palanichamy, M. J. Swamynadhan, M. Shaikh, A. Ghosh*, and S. Ghosh, "Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites", Chem. Mater. 35, 6612 (2023).

A. N. Morozovska , E. A. Eliseev, A. Ghosh et al. "Anomalous polarization reversal in strained thin films of CuInP2S6", Phys. Rev. B 108, 054107 (2023). Article Link 

A. Ghosh*, S.V. Kalinin, and M. Ziatdinov, "Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space", APL Mach. Learn. 1, 046102 (2023). Article Link 

S.V. Kalinin, O. Dyck, A. Ghosh, B. G. Sumpter and M. Ziatdinov, "Unsupervised Machine Learning Discovery of Chemical Transformation Pathways from Atomically-Resolved Imaging Data", APL Mach. Learn. 1, 026117 (2023). Article Link 

S.V. Kalinin, R. Vasudevan, Y. Liu, A. Ghosh, K. Roccapriore, and M. Ziatdinov, "Probe microscopy is all you need", Mach. Learn.: Sci. Technol. 4, 023001, (2023). Article Link 

D. Mukherjee, K. M. Roccapriore, A. Al-Najjar, A. Ghosh et al. , "A roadmap for edge computing enabled automated multidimensional transmission electron microscopy", Microscopy Today 30, 16 (2022). Article Link 

K. M. Roccapriore, M. G. Boebinger, O. Dyck, A. Ghosh et al. "Probing electron beam induced transformations on a single-defect level via automated scanning transmission electron microscopy", ACS nano 16, 17116 (2022). Article Link 

M. Ziatdinov, A. Ghosh, T. Wong, and S. V. Kalinin, "AtomAI: A Deep Learning Framework for Analysis of Image and Spectroscopy Data in (Scanning) Transmission Electron Microscopy and Beyond", Nat. Mach. Intell. 4, 1101 (2022). Article Link 

D. Joseph, M. Shaikh, S. Buvaneswaran, T. Sahoo, A. Ghosh*, and S. Ghosh, "First-principles study of ferroelectric and optical properties in derivatives of thiourea", J. Phys. Chem. C. 126, 13920 (2022). Article Link 

A. Ghosh*, G. Palanichamy, D. P. Trujillo and S. Ghosh, "Insights into cation ordering of double perovskite oxides from machine learning and causal relations", Chem. Mater. 34, 7563 (2022). Featured as front cover of journal. Article Link 

S. V. Kalinin, A. Ghosh, R. K. Vasudevan and M. Ziatdinov, "From atomically resolved imaging to generative and causal models", Nat. Phys. 18, 1152 (2022). Article Link 

A. Ghosh*, M. Ziatdinov, O. Dyck, B.G. Sumpter, and S. V. Kalinin, "Bridging microscopy with molecular dynamics and quantum simulations: An AtomAI based pipeline", npj Comput. Mater. 8, 74 (2022). Article Link 

M. Ziatdinov, A. Ghosh, and S. V. Kalinin , "Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process", Mach. Learn.: Sci. Technol. 3, 015022 (2022). Article Link 

R. K. Vasudevan, A. Ghosh, M. Ziatdinov and S. V. Kalinin , "Exploring Electron Beam Induced Atomic Assembly via Reinforcement Learning in a Molecular Dynamics Environment", Nanotechnology 33, 115301 (2021). Article Link 

A. Ghosh, C. T. Nelson, M. Oxley, X. Zhang, M. Ziatdinov, I. Takeuchi and S. V. Kalinin, "Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding" , npj Comput. Mater. 7, 149 (2021). Article Link 

S.V. Kalinin, M. Ziatdinov, J. Hinkle, S. Jesse, A. Ghosh et al., "Automated and Autonomous Experiment in Electron and Scanning Probe Microscopy", ACS Nano 15, 12604 (2021). Article Link 

A. Ghosh, B. G. Sumpter, O. Dyck, S. V. Kalinin and M. Ziatdinov, Ensemble learning and iterative training (ELIT) machine learning: applications towards uncertainty quantification and automated experiment in atom-resolved microscopy", npj Comput. Mater. 7, 100 (2021). Article Link 

D. P. Trujillo, A. Ghosh, S. Nakhmanson, S. Sahoo and S. P. Alpay, "Surface Structure and Energetics of Low Index Facets of Bismuth Ferrite", Phys. Chem. Chem. Phys. 22, 16400 (2020). Article Link 

G. Pilania, A. Ghosh, S. Hartman, C. R. Stanek and B. P. Uberuaga, "Anion Order in Oxysulfide Perovskites: Origins and Implications", npj Comput. Mater. 6, 1 (2020). Article Link 

A. Ghosh*, F. Ronning, S. Nakhmanson and J-X Zhu, "Machine learning study of magnetism in uranium-based compounds", Phys. Rev. Mater. 4, 64414 (2020). Article Link 

A. Ghosh*, D.P. Trujillo, H. Choi, S. M. Nakhmanson, S. P. Alpay and J.-X. Zhu, "Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study", Sci. Rep. 9, 194 (2019). Article Link 

A. Ghosh, L. Louis, K. Arora, B. Hancock, J. Krzyzaniak, P. Meenan, S. Nakhmanson and G. Wood, "Assessment of Machine Learning Approaches for Predicting the Crystallization Propensity of Active Pharmaceutical Ingredients", Cryst. Eng. Comm. 21, 1215 (2019). Featured as front cover of journal. Article Link 

G. Dhakal, M. M. Hosen, A. Ghosh et al., T. Klimczuk and M. Neupane, "Observation of topological surface state in a superconducting material", (2019). Article Link in arxiv 

A. Ghosh, L. Louis, A. Asandei and S. M. Nakhmanson, "First-principles studies of spontaneous polarization in mixed poly (vinylidene fluoride)/2, 3, 3, 3-tetrafluoropropene polymer crystals", Soft Matter 14, 2484 (2018). Article Link 

L. Louis, K. C. Pitike, A. Ghosh, S. Poddar, S. Ducharme and S. Nakhmanson, "Polarization canting in ferroelectric diisopropylammonium-halide molecular crystals: a first principles study", J. Mater. Chem. C 6, 1143 (2018). Article Link 

A. Ghosh*, T. Ahmed, D. A. Yarotski, S. M. Nakhmanson and J-X. Zhu, "Oxygen vacancy effects on double perovskite Bi2FeMnO6: A first-principles study", Europhys. Lett. 116, 57002 (2017). Article Link 

N. S. Fernando, N. T. Nunley, A. Ghosh et al., "Temperature dependence of the interband critical points of bulk Ge and strained Ge on Si", Appl. Surf. Sci. 421, 905 (2017). Article Link 

R. Hazbun, J. Hart, R. Hickey, A. Ghosh et al., "Silicon Epitaxy using Tetrasilane at Low Temperatures in Ultra High Vacuum Chemical Vapor Deposition, J. Cryst. Growth 444, 21 (2016). Article Link 

A. Ghosh, C. M. Nelson, L. S. Abdallah and S. Zollner, "Optical constants and band structure of trigonal NiO", J. Vac. Sci. Technol. A 33, 061203 (2015). Article Link