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cond-mat.mtrl-sci2026
Quantum 3xplorer: AI-Native Engine for Next-Generation Quantum Materials Modeling
Vsevolod Biryukov, Sergey V. Barabash, Pranab Kumar Das +12
Quantum-mechanical approaches, such as density functional theory (DFT), underpin much of modern computational materials science and are the primary source of data for AI-driven dis…
cond-mat.mtrl-sci2026
AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D
Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov
Artificial intelligence (AI) and machine learning (ML) models in materials science are predominantly trained on ideal bulk crystals, limiting their transferability to real-world ap…
cond-mat.mtrl-sci2026
M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution
Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov
The rapid advancement of artificial intelligence in materials science requires data standards and data management practices that can capture the complexity of real-world structures…