most citedxChemAgents: Agentic AI for Explainable Quantum Chemistry

1 citations · 2 across the 6 of their papers we have counts for

collaborators

7 papers

cs.LG2026

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…

cond-mat.mtrl-sci2026

C2NP: A Benchmark for Learning Scale-Dependent Geometric Invariances in 3D Materials Generation

Can Polat, Erchin Serpedin, Mustafa Kurban +1

Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remain…

cs.CV2025

QuantumCanvas: A Multimodal Benchmark for Visual Learning of Atomic Interactions

Can Polat, Erchin Serpedin, Mustafa Kurban +1

Despite rapid advances in molecular and materials machine learning, most models still lack physical transferability: they fit correlations across whole molecules or crystals rather…

cs.LG2025

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…

cs.MA20251 cited

xChemAgents: Agentic AI for Explainable Quantum Chemistry

Can Polat, Mehmet Tuncel, Mustafa Kurban +2

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across…

cs.CV2025

Stress-Testing Multimodal Foundation Models for Crystallographic Reasoning

Can Polat, Hasan Kurban, Erchin Serpedin +1

Evaluating foundation models for crystallographic reasoning requires benchmarks that isolate generalization behavior while enforcing physical constraints. This work introduces a mu…