RESEARCH PAPER · Digital Discovery · 2025
Solid-state synthesizability predictions using positive-unlabeled learning from human-curated literature data
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Defining "Novel Material" in Generative Models: A Boundary between Chemical Validity and Synthesizability
Journal of Computational and Data-Driven Materials Engineering · 2025-01-01
Khaled Mahfouz, Rania Abdelaziz, Sherif Adel, Dina Mostafa, Tamer Nabil, Reem Saad
Read original paper ↗ ·Bridging the synthesizability gap in perovskites by combining computations, literature data, and PU learning
Machine Learning Science and Technology · 2025-11-24
Rushik Desai, Junyeong Ahn, Alejandro H. Strachan, Arun Mannodi‐Kanakkithodi
Read original paper ↗ ·Data-driven exploration of AB 2 X 4 (X = O, S, Se, Te) spinel chemical space
Digital Discovery · 2026-01-01
Panyalak Detrattanawichai, Zhenzhu Li, Hyunsoo Park, Kinga O. Mastej, Aron Walsh
Read original paper ↗ ·Thermodynamic assessment of machine learning models for solid-state synthesis prediction
Materials Horizons · 2026-01-01
Jane Schlesinger, Simon Hjaltason, Nathan J. Szymanski, Christopher J. Bartel
Read original paper ↗ ·Towards sustainable exploration of chemical spaces with machine learning
Digital Discovery · 2026-01-01
Leonardo Rafael Medrano Sandonas, David Balcells, Tom Barnowsky, Anton S. Bochkarev, Jacqueline Cole, Volker L. Deringer, Werner Dobrautz, Adrian Ehrenhofer, Thorben Frank, Pascal Friederich, Rico Friedrich, Janine George, Luca M. Ghiringhelli, Alejandra Hinostroza Caldas, Veronika Jurásková, Hannes Kneiding, Yury Lysogorskiy, Johannes T. Margraf, Hanna Türk, O. Anatole von Lilienfield, Milica Todorović, Alexandre Tkatchenko, Mariana Rossi, Gianaurelio Cuniberti
Read original paper ↗ ·Application of multi-agent in energy materials research
Chinese Science Bulletin (Chinese Version) · 2026-01-13
Ji Wang, Haozhe Zhu, Peiyi Li, Chang Liu, Yang Liu, Jiayu Wan
Read original paper ↗ ·AI-driven multi-property prediction and manufacturability-aware design for electronic materials and devices
Materials Today Electronics · 2026-02-21
Shujian Zhang, Sihan Wu, Hang Su, Yanqiang Han, Jinjin Li
Read original paper ↗ ·DFT-based grand canonical study of the stability of crystalline battery materials under operating conditions
Physical Review Materials · 2026-08-20
Johannes Döhn, Axel Groß
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