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9 papers · 1 filter
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
Chenru Duan, Aditya Nandy, Shyam Chand Pal +17
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laboriou…
Antisymmetry rules of response properties in certain chemical spaces
Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara +1
Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently…
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction
Andre Niyongabo Rubungo, Kangming Li, Jason Hattrick-Simpers +1
Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based ma…
Probing out-of-distribution generalization in machine learning for materials
Kangming Li, Andre Niyongabo Rubungo, Xiangyun Lei +5
Scientific machine learning (ML) endeavors to develop generalizable models with broad applicability. However, the assessment of generalizability is often based on heuristics. Here,…
Efficient first principles based modeling via machine learning: from simple representations to high entropy materials
Kangming Li, Kamal Choudhary, Brian DeCost +2
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing densit…
Towards Foundation Models for Materials Science: The Open MatSci ML Toolkit
Kin Long Kelvin Lee, Carmelo Gonzales, Matthew Spellings +3
Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify a…