5 papers · 1 filter
Grounded verification of chemical and materials reasoning: detection is the bottleneck
Can Polat, Mustafa Kurban, Erchin Serpedin +1
Language models are moving into chemistry and materials discovery workflows, where a wrong molecular formula, space group, or formation energy can silently propagate into downstrea…
STEMGym: Benchmarking Sequential Decision-Making under Dose Budgets in Autonomous Electron Microscopy
Can Polat, Erchin Serpedin, Mustafa Kurban +1
A central premise of autonomous scientific imaging is that smarter navigation, whether Bayesian, RL-based, or otherwise adaptive, is the principal lever for sample-efficient acquis…
SCALAR: Quantifying Structural Hallucination, Consistency, and Reasoning Gaps in Materials Foundation Models
Can Polat, Erchin Serpedin, Mustafa Kurban +1
Large language models are increasingly applied to materials science reasoning, yet their behavior under physically structured distribution shifts remains poorly understood. We intr…
Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework
Can Polat, Erchin Serpedin, Mustafa Kurban +1
Most materials science datasets are limited to atomic geometries (e.g., XYZ files), restricting their utility for multimodal learning and comprehensive data-centric analysis. These…
Understanding the Capabilities of Molecular Graph Neural Networks in Materials Science Through Multimodal Learning and Physical Context Encoding
Can Polat, Hasan Kurban, Erchin Serpedin +1
Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like…