Publications
2026 · 2025 · 2024 · 2023 · 2022 · 2021 · 2020 · 2019 · 2018 · 2017 · 2016 · 2015 · 2014 · 2013 · 2012 · 2011
2026
84. S. Bagchi, A. Biswas, P.V. Balachandran, A. Ghosh, P. Ganesh “Towards “on-demand” van der Waals epitaxy with adaptive ensemble sampling atomistic workflows,” Accepted Digital Discovery (2026).
83. S. Liu, D.R. Clarke, P.V. Balachandran, “A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia,” Accepted npj Computational Materials (2026).
82. S. Liu, T.R. Booth, Y. Ji, W. Reinhart, P.V. Balachandran, “Expert-Grounded Automatic Prompt Engineering for Extracting Lattice Constants of High-Entropy Alloy from Scientific Publications using Large Language Models,” Integrating Materials and Manufacturing Innovation, 15, 290-306 (2026).
81. S. Liu, P.V. Balachandran, “An Active Learning Workflow for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys,” Accepted Scientific Reports (2026).
80. S. Garg, J. Bhattacharya, V.V. Joshi, S.R. Agnew, P.V. Balachandran, “A Physics-Regularized Machine Learning Approach for Predicting Time-Temperature-Transformation Curves in Alloys: Application to Uranium-based Alloys,” Accepted Scientific Reports (2026).
79. A.S. Valavanis, E.L. Gurevich, M.V. Shugaev, P.V. Balachandran, L.V. Zhigilei, “Mechanistic Insights into Laser-Generated Surface Nanomorphology from Physics-Guided, Explainable Machine Learning and Molecular Dynamics Simulation,” Applied Surface Science, 740, 166957 (2026).
2025
78. J. Cui, J.K. Christopher, A. Biswas, P.V. Balachandran, F. Fioretto, “Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects,” 39th Conference on Neural Information Processing Systems (NeurIPS 2025) AI4Mat Workshop.
77. L. Bauer, D. He, S. Bharadwaj, S. Liu, P.V. Balachandran, Z. Jacob, “Type-1.5 SNSPD: Interacting vortex theory of two bandgap superconducting single photon detectors,” Applied Physics Letters, 127, 122603 (2025).
76. S. Li, S.S. Das, H. Wang, K. Pryga, S. Bati, B. Wiendlocha, J. Shiomi, J.A. Floro, P.V. Balachandran, M. Zebarjadi, “High thermoelectric power factor in Ni-Fe alloy for active cooling applications,” Materials Horizons, 12, 6956-6966 (2025).
75. I.M. Kuşoğlu*, S. Garg*, A. Abel, P.V. Balachandran, et al., “Large-scale interlaboratory study along the entire process chain of laser powder bed fusion: bridging variability, standards, and optimization across metals and polymers,” Advanced Engineering Materials, 27, 2402930 (2025). *Equal Contribution
74. W.T. Riffe, S. Zare, K.D. Ardrey, V.K. Champagne III, M. Milich, K. Lee, M. Jassas, S. Makarem, E.J. Opila, D.R. Clarke, P.V. Balachandran, P.E. Hopkins, “Broadband optical phonon scattering reduces the thermal conductivity of multi-cation oxides,” Nature Communications, 16, 3333 (2025).
2024
73. N. Wu, B. Whalen, J. Ma, P.V. Balachandran, “Probabilistic printability maps for laser powder bed fusion via functional calibration and uncertainty propagation,” Journal of Computing and Information Science in Engineering, 24, 111001 (2024).
72. A. Biswas, S. Liu, S. Garg, M.G. Morshed, H. Vakili, A.W. Ghosh, P.V. Balachandran, “Integrating adaptive learning with post hoc model explanation and symbolic regression to build interpretable surrogate models,” MRS Communications, 14, 983-989 (2024).
71. S. Liu, V.K. Champagne III, D.R. Clarke, P.V. Balachandran, “Optical absorption study of iron-substituted zirconia and yttria-stabilized zirconia using experimental measurements and many-body perturbation theory,” Physical Review Materials, 8, 085203 (2024).
70. K.D. Ardrey, M.J. Mackenzie, K. Wang, K. Reuwer, G. Angelo, K. Childrey, W. Riffe, M. Jassas, M. Ayyasamy, P.V. Balachandran, P.E. Hopkins, J. Laurer, C. Tallon, B.-C. Zhou, E.J. Opila, “Opportunities for novel refractory alloy thermal/environmental barrier coatings using multicomponent rare earth oxides,” Scripta Materialia, 251, 116206 (2024).
69. C.V. Headley, R.J.H. del Valle, J. Ma, P.V. Balachandran, V. Ponnambalam, S. LeBlanc, D. Kirsch, J.B. Martin, “The development of an augmented machine learning approach for the additive manufacturing of thermoelectric materials,” Journal of Manufacturing Processes, 116, 165-175 (2024).
68. J.A. Schneeloch, S. Liu, P.V. Balachandran, Q. Zhang, D. Louca, “Helimagnetism in the candidate ferroelectric CrI2,” Physical Review B, 109, 144403 (2024). Editors’ Suggestion
2023
67. T. Liu, C. Selcu, B. Wang, N. Bagués, P. Wu, T.Q. Hartnett, S. Cheng, D. Pelekhov, R. Bennett, J. Corbett, J. Repicky, B. McCullian, P. Hammel, J. Gupta, M. Randeria, P.V. Balachandran, D. McComb, R. Kawakami, “An atomically tailored chiral magnet with small skyrmions at room temperature,” Communications Physics, 6, 327 (2023).
66. T.Q. Hartnett, K. Lee, P.V. Balachandran, “Density functional theory study of energetics, local chemical environment and magnetic properties in a high-entropic MnNiSi0.2Ge0.2Sn0.2Al0.2Ga0.2 intermetallic magnet,” Journal of Physics: Energy, 5, 024109 (2023).
65. R.S. Marshall, K.A. Define, R.S. Rosner, A. Goff, C. Sprinkle, P.V. Balachandran, R.G. Kelly, “Galvanic corrosion between coated Al alloy plate and stainless steel fasteners, Part 2: Application of finite element method and machine learning to study galvanic current distributions,” Corrosion, 79, 157-173 (2023).
64. S.S. Philip, S. Liu, J.C.Y. Teo, P.V. Balachandran, D. Louca, “Exploring Dirac Nature of RbBi2,” Physical Review B, 107, 035143 (2023).
2022
63. K. Lee, P.V. Balachandran, “Explainable artificial intelligence approach for yield strength prediction in as-cast multi-principal element alloys,” Materialia, 26, 101628 (2022).
62. A.A. Kohnert, B.D. Wirth, C. Wolverton, P.V. Balachandran, L. Capolungo, “Modeling materials under coupled extremes: Enabling better predictions of performance,” MRS Bulletin, 47, 1120-1127 (2022).
61. S. Liu, K. Lee, P.V. Balachandran, “Integrating machine learning with mechanistic models for predicting the yield strength of high entropy alloys,” Journal of Applied Physics, 132, 105105 (2022).
60. C.M. Skuggs, A.P. Justl, A. Biswas, P.E. Siegfried, S. Liu, S.H. Lapidus, W. Xu, Z.T. Messegee, N.J. Ghimire, P.V. Balachandran, S.M. Kauzlarich, X. Tan, “Ultralow lattice thermal conductivity in metastable Ag2GeS3 revealed by a combined experimental and theoretical study,” Chemistry of Materials, 34, 6420-6430 (2022).
59. K. Lee, M.V. Ayyasamy, Y. Ji, P.V. Balachandran, “A comparison of explainable artificial intelligence methods in the phase classification of multi-principal element alloys,” Scientific Reports, 12, 11591 (2022).
58. T.Q. Hartnett, V. Sharma, S. Garg, R. Barua, P.V. Balachandran, “Accelerated design of MTX alloys with targeted magnetostructural properties through interpretable machine learning,” Acta Materialia, 231, 117891 (2022).
57. M.V. Ayyasamy, P.V. Balachandran, “Correlation between d-orbital bandwidth and local coordination environment in RE2SiO5 compounds with implications in minimizing the coefficient of thermal expansion anisotropy (RE=Sc, Y, La),” AIP Advances, 12, 045012 (2022).
56. H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Ester, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L.M. Ghiringhelli, “Roadmap on machine learning in electronic structure,” Electronic Structure, 4, 023004 (2022).
55. K. Lee, M.V. Ayyasamy, P. Delsa, T.Q. Hartnett, P.V. Balachandran, “Phase Classification of Multi-Principal Element Alloys via Interpretable Machine Learning,” npj Computational Materials, 8, 25 (2022).
2021
54. L. Huelsenbeck, S. Jung, R. Herrera del Valle, P.V. Balachandran, G. Giri, “Accelerated HKUST-1 Thin-Film Property Optimization using Active Learning,” ACS Applied Materials and Interfaces, 13, 61827-61837 (2021).
53. B.J. Whalen, J. Ma, P.V. Balachandran, “A Bayesian Approach to the Eagar-Tsai Model for Melt Pool Geometry Prediction with Implications in Additive Manufacturing of Metals,” Integrated Materials and Manufacturing Innovation, 10, 597-609 (2021).
52. C.T. Ma, T.Q. Hartnett, W. Zhou, P.V. Balachandran, S.J. Poon, “Tunable Magnetic Skyrmions in Ferrimagnetic Mn4N,” Applied Physics Letters, 119, 192406 (2021).
51. M. Su, R. Grimes, S. Garg, D. Xue, P.V. Balachandran, “Machine Learning enabled Prediction of Adiabatic Temperature Change in Lead-Free BaTiO3-based Electrocaloric Ceramics,” ACS Applied Materials and Interfaces, 13, 53475-53484 (2021).
50. H. Vakili, J-W. Xu, W. Zhou, M.N. Sakib, M.G. Morshed, T.Q. Hartnett, Y. Quessab, K. Litzius, C.T. Ma, S. Ganguly, M.R. Stan, P.V. Balachandran, G.S.D. Beach, S.J. Poon, A.D. Kent, A.W. Ghosh, “Skyrmionics-Computing and Memory Technologies based on Topological Excitations in Magnets,” Journal of Applied Physics, 130, 070908 (2021).
49. T.Q. Hartnett, V. Sharma, R. Barua, P.V. Balachandran, “Density Functional Theory Study of Chemical Pressure in Multicaloric MTX Compounds,” Applied Physics Letters, 118, 212408 (2021).
48. M.G. Morshed, K.H. Khoo, Y. Quessab, J-W. Xu, R. Laskowski, P.V. Balachandran, A.D. Kent, A.W. Ghosh, “Tunable Dzyaloshinskii-Moriya Interaction in Ferrimagnetic GdCo: A First-Principles Approach,” Physical Review B, 103, 174414 (2021).
47. R. Vasudevan, G. Pilania, P.V. Balachandran, “Machine Learning for Materials Design and Discovery,” Journal of Applied Physics, 129, 070401 (2021).
46. W. Zhou, C.T. Ma, T.Q. Hartnett, P.V. Balachandran, S.J. Poon, “Rare-earth-free ferrimagnetic Mn4N sub-20 nm thin films as potential high-temperature spintronic material,” AIP Advances, 11, 015334 (2021).
2020
45. A. Costine, P. Delsa, T. Li, P. Reinke, P.V. Balachandran, “Data-Driven Assessment of Chemical Vapor Deposition Grown MoS2 Monolayer Thin Films,” Journal of Applied Physics, 128, 235303 (2020).
44. D.A. Smith, A. Rai, Y. Lim, T.Q. Hartnett, A. Sapkota, A. Srivastava, C. Mewes, Z. Jiang, M. Clavel, M.K. Hudait, D.D. Viehland, J.J. Heremans, P.V. Balachandran, T. Mewes, S. Emori, “Magnetic damping in epitaxial Iron alloyed with Vanadium and Aluminum,” Physical Review Applied, 14, 034042 (2020).
43. P.V. Balachandran, “Adaptive machine learning for efficient materials design,” MRS Bulletin, 45, 579-586 (2020).
42. J.F. Ihlefeld, T.S. Luk, S.W. Smith, S.S. Fields, S.T. Jaszewski, D.M. Hirt, W.T. Riffe, S.T. Bender, C. Constantin, M.V. Ayyasamy, P.V. Balachandran, P. Lu, M.D. Henry, P.S. Davids, “Compositional Dependence of Linear and Nonlinear Optical Response in Crystalline Hafnium Zirconium Oxide Thin Films,” Journal of Applied Physics, 128, 034101 (2020).
41. K.A. DeRocher, P.J.M. Smeets, B.H. Goodge, M.J. Zachman, P.V. Balachandran, L. Stegbauer, M.J. Cohen, L.M. Gordon, J.M. Rondinelli, L.F. Kourkoutis, D. Joester, “Chemical Gradients in Human Enamel Crystallites,” Nature, 583, 66-71 (2020).
40. M.V. Ayyasamy, J.A. Deijkers, H.N.G. Wadley, P.V. Balachandran, “Density functional theory and machine learning guided search for RE2Si2O7 with targeted coefficient of thermal expansion,” Journal of the American Ceramic Society, 103, 4489-4497 (2020). One of ACerS Top Downloaded Articles
39. B. Khodadadi, A. Rai, A. Sapkota, A. Srivastava, B. Nepal, Y. Lim, D.A. Smith, C. Mewes, S. Budhathoki, A.J. Hauser, M. Gao, J-F. Li, D.D. Viehland, Z. Jiang, J.J. Heremans, P.V. Balachandran, T. Mewes, S. Emori, “Conductivity-like Gilbert damping due to intraband scattering in epitaxial iron,” Physical Review Letters, 124, 157201 (2020). Editors’ Suggestion
38. P.V. Balachandran, “Data-Driven Design of B20 Alloys with Targeted Magnetic Properties Guided by Machine Learning and Density Functional Theory,” Journal of Materials Research, 38, 890-897 (2020). Invited Feature Paper
2019
37. J.R. Scully, P.V. Balachandran, “Editorial: Future Frontiers in Corrosion Science and Engineering, Part III: The Next ‘Leap Ahead’ in Corrosion Control May Be Enabled by Data Analytics and Artificial Intelligence,” Corrosion, 75, 1395-1397 (2019).
36. T.Q. Hartnett, M.V. Ayyasamy, P.V. Balachandran, “Prediction of new iodine-containing apatites using machine learning and density functional theory,” MRS Communications, 9, 882-890 (2019).
35. L. Holleis, B.S. Shivaram, P.V. Balachandran, “Machine learning guided design of single-molecule magnets for magnetocaloric applications,” Applied Physics Letters, 114, 222404 (2019). Highlighted in Scilight
34. P.V. Balachandran, “Machine learning guided design of functional materials with targeted properties,” Computational Materials Science, 164, 82-90 (2019). Invited review
33. T. Lookman, P.V. Balachandran, D. Xue, R. Yuan, “Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design,” npj Computational Materials, 5, 21 (2019). Invited review
2018
32. P.V. Balachandran, A.A. Emery, J.E. Gubernatis, T. Lookman, C. Wolverton, A. Zunger, “Predictions of New ABO3 Perovskite Compounds by Combining Machine Learning and Density Functional Theory,” Physical Review Materials, 2, 043802 (2018).
31. P.V. Balachandran, B. Kowalski, A. Sehirlioglu, T. Lookman, “Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning,” Nature Communications, 9, 1668 (2018).
30. A.M. Gopakumar, P.V. Balachandran, D. Xue, J.E. Gubernatis, T. Lookman, “Multi-objective Optimization for Materials Discovery via Adaptive Design,” Scientific Reports, 8, 3738 (2018).
29. R. Yuan, Z. Liu, P.V. Balachandran, D. Xue, Y. Zhou, X. Ding, J. Sun, D. Xue, T. Lookman, “Accelerated Discovery of Large Electrostrains in BaTiO3-based Piezoelectrics using Active Learning,” Advanced Materials, 30, 1702884 (2018).
2017
28. P.V. Balachandran, T. Shearman, J. Theiler, T. Lookman, “Predicting Displacements of Octahedral Cations in Ferroelectric Perovskite using Machine Learning,” Acta Crystallographica Section B, 73, 962-967 (2017).
27. D. Karpov, Z. Liu, T. dos Santos Rolo, R. Harder, P.V. Balachandran, D. Xue, T. Lookman, E. Fohtung, “Three-dimensional imaging of vortex structure in a ferroelectric nanoparticle driven by an electric field,” Nature Communications, 8, 280 (2017).
26. D. Xue, P.V. Balachandran, H. Wu, R. Yuan, Y. Zhou, X-D. Ding, J. Sun, T. Lookman, “Materials descriptors for morphotropic phase boundary curvature in lead-free piezoelectrics,” Applied Physics Letters, 111, 032907 (2017).
25. P.V. Balachandran, J. Young, T. Lookman, J.M. Rondinelli, “Learning from Data to Design Functional Materials without Inversion Symmetry,” Nature Communications, 8, 14282 (2017).
24. R. Dehghannasiri, D. Xue, P.V. Balachandran, M.R. Yousefi, L.A. Dalton, T. Lookman, E.R. Dougherty, “Optimal Experimental Design for Materials Discovery,” Computational Materials Science, 129, 311-312 (2017).
23. D. Xue, D. Xue, R. Yuan, Y. Zhou, P.V. Balachandran, X. Ding, J. Sun, T. Lookman, “An informatics approach to transformation temperatures of NiTi-based shape memory alloys,” Acta Materialia, 125, 532-541 (2017).
22. R. Yuan, P.V. Balachandran, D. Xue, Y. Zhou, X. Ding, J. Sun, T. Lookman, D. Xue, “Role of Cadmium on the Phase Transitions and Electrical Properties of BaTiO3 Ceramics,” Ceramics International, 43, 1114-11120 (2017).
21. T. Lookman, P.V. Balachandran, D. Xue, J. Hogden, J. Theiler, “Statistical Inference and Adaptive Design for Materials Discovery,” Current Opinion in Solid State & Materials Science, 21, 121-128 (2017). Invited review
2016
20. D. Xue, P.V. Balachandran, R. Yuan, T. Hu, X. Qian, E.R. Dougherty, T. Lookman, “Accelerated search for BaTiO3-based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning,” Proceedings of the National Academy of Sciences of the USA, 113, 13301-13306 (2016).
19. G. Pilania, P.V. Balachandran, C. Kim, T. Lookman, “Finding new perovskite halides via machine learning,” Frontiers in Materials, 3, 19 (2016).
18. P.V. Balachandran, D. Xue, T. Lookman, “Structure-Curie temperature relationships in BaTiO3-based ferroelectric perovskites: Anomalous behavior of (Ba,Cd)TiO3 from DFT, statistical inference, and experiments,” Physical Review B, 93, 144111 (2016).
17. D. Xue, P.V. Balachandran, J. Hogden, J. Theiler, D. Xue, T. Lookman, “Accelerated search for materials with targeted properties by adaptive design,” Nature Communications, 7, 11241 (2016).
16. P.V. Balachandran, D. Xue, J. Theiler, J. Hogden, T. Lookman, “Adaptive strategies for materials design using uncertainties,” Scientific Reports, 6, 19660 (2016).
2015
15. G. Pilania, P.V. Balachandran, J. Gubernatis, T. Lookman, “Classification of ABO3 perovskite solids: a machine learning study,” Acta Crystallographica Section B, 71, 507-513 (2015).
14. P.V. Balachandran, J. Theiler, J.M. Rondinelli, T. Lookman, “Materials prediction via classification learning,” Scientific Reports, 5, 13285 (2015).
13. S.R. Spurgeon, P.V. Balachandran, D.M. Kepaptsoglou, A.R. Damodaran, J. Karthik, S. Nejati, L. Jones, H. Ambaye, V. Lauter, Q.M. Ramasse, K.K.S. Lau, L.W. Martin, J.M. Rondinelli, M.L. Taheri, “Polarization screening induced magnetic phase gradients at complex oxide interfaces,” Nature Communications, 6, 6735 (2015).
12. P.V. Balachandran, J.M. Rondinelli, “Massive band gap variation in layered oxides through cation ordering,” Nature Communications, 6, 6191 (2015).
2014
11. B.B. Nelson-Cheeseman, H. Zhou, P.V. Balachandran, G. Fabris, J. Hoffman, D. Haskel, J.M. Rondinelli, A. Bhattacharya, “Polar cation ordering: A route to introducing >10% elastic strain into layered oxide films,” Advanced Functional Materials, 24, 6884-6891 (2014).
10. P.V. Balachandran, A. Cammarata, B.B. Nelson-Cheeseman, A. Bhattacharya, J.M. Rondinelli, “Inductive crystal field control in layered metal oxides with correlated electrons,” APL Materials, 2, 076110 (2014).
9. S.K. Samudrala, P.V. Balachandran, J. Zola, K. Rajan, B. Ganapathysubramanian, “A software framework for data dimensionality reduction: application to chemical crystallography,” Integrating Materials and Manufacturing Innovation, 3, 17 (2014).
8. P.V. Balachandran, K. Rajan, J.M. Rondinelli, “Electronically driven structural transitions in A10(PO4)6F2 apatites (A=Ca, Sr, Pb, Cd, and Hg),” Acta Crystallographica Section B, 70, 612-615 (2014).
7. E.J. Moon, P.V. Balachandran, B.J. Kirby, D.J. Keavney, R.J. Sichel-Tissot, C.M. Schleputz, E. Karapetrova, X.M. Cheng, J.M. Rondinelli, S.J. May, “Effect of interfacial octahedral behavior in ultrathin manganite films,” Nano Letters, 14, 2509-2514 (2014).
6. S.R. Spurgeon, J.D. Sloppy, D. Kepaptsoglou, P.V. Balachandran, S. Nejati, J. Karthik, A.R. Damodaran, C.L. Johnson, H. Ambaye, R. Goyette, V. Lauter, Q.M. Ramasse, J.C. Idrobo, K.K.S. Lau, S.E. Lofland, J.M. Rondinelli, L.W. Martin, M.L. Taheri, “Thickness-dependent crossover from charge- to strain-mediated magnetoelectric coupling in ferromagnetic/piezoelectric oxide heterostructures,” ACS Nano, 8, 894-903 (2014).
5. P.V. Balachandran, D. Puggioni, J.M. Rondinelli, “Crystal-chemistry guidelines for noncentrosymmetric A2BO4 Ruddlesden-Popper oxides,” Inorganic Chemistry, 53, 336-348 (2014).
2013
4. I.C. Tung, P.V. Balachandran, J. Liu, B.A. Gray, E.A. Karapetrova, J.H. Lee, J. Chakhalian, M.J. Bedzyk, J.M. Rondinelli, J.W. Freeland, “Connecting bulk symmetry and orbital polarization in strained RNiO3 ultra-thin films,” Physical Review B, 88, 205112 (2013).
3. P.V. Balachandran, J.M. Rondinelli, “Interplay of octahedral rotations and breathing distortions in charge ordering perovskite oxides,” Physical Review B, 88, 054101 (2013).
2012
2. P.V. Balachandran, K. Rajan, “Structure maps for AI4AII6(BO4)6X2 apatites via data mining,” Acta Crystallographica B, 68, 24-33 (2012).
2011
1. P.V. Balachandran, S.R. Broderick, K. Rajan, “Identifying the ‘inorganic gene’ for high-temperature piezoelectric perovskites through statistical learning,” Proceedings of the Royal Society A, 467, 2271-2290 (2011).