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2026
- P. Pires, P. De Breuck, H. Wang et al. Machine learning accelerated exploration of the global high pressure phase diagram. Materials Today, 100B, 103523, (2026)
- T. Bispo Da Silva, H. Wang, T. F. T. Cerqueira et al. High-throughput study of electrical conductivity in ordered metals. npj Computational Materials, 12, 346, (2026)
- P. Pires, P. De Breuck, M. Fava et al. Machine learning materials properties by encoding orbital-projected density of states. arXiv: 2607.07339, xx, xx, (2026)
- H. Wang, A. Vives, M. Marques et al. Strong band bowing in BiOX (X = Cl, Br, I) due to halogen alloying. Physical Chemistry Chemical Physics, 28, 15567–15576, (2026)
- T. Cavignac, J. Schmidt, P. De Breuck et al. AI-driven expansion and application of the Alexandria database. Journal of Physics: Materials, 9, 025014, (2026)
- P. Pires, T. Bispo Da Silva, K. Gao et al. Machine learning driven exploration of hydride superconductors at ambient pressure. Computational Materials Today, 10, 100052, (2026)
- M. Keller, H. Wang, F. Bechstedt et al. Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation. arXiv:2605.10709, 1, xx, (2026)
- T. Cerqueira, H. Wang, S. Botti et al. A non-orthogonal representation for materials based on chemical similarity. npj Computational Materials, 12, 48, (2026)