Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework

• URL: http://arxiv.org/abs/2506.00302v2
• Date: Sat, 19 Jul 2025 19:25:44 GMT
• Title: Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework
• Authors: Can Polat, Erchin Serpedin, Mustafa Kurban, Hasan Kurban,
• Abstract summary: MultiCrystalSpectrumSet (MCS-Set) is a curated framework that expands materials datasets by integrating atomic structures with 2D projections and structured textual annotations.<n>MCS-Set enables two key tasks: (1) multimodal property and summary prediction, and (2) constrained crystal generation with partial cluster supervision.
• Score: 2.172419551358714
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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 constraints have historically impeded the adoption of advanced machine learning techniques in the field. This work introduces MultiCrystalSpectrumSet (MCS-Set), a curated framework that expands materials datasets by integrating atomic structures with 2D projections and structured textual annotations, including lattice parameters and coordination metrics. MCS-Set enables two key tasks: (1) multimodal property and summary prediction, and (2) constrained crystal generation with partial cluster supervision. Leveraging a human-in-the-loop pipeline, MCS-Set combines domain expertise with standardized descriptors for high-quality annotation. Evaluations using state-of-the-art language and vision-language models reveal substantial modality-specific performance gaps and highlight the importance of annotation quality for generalization. MCS-Set offers a foundation for benchmarking multimodal models, advancing annotation practices, and promoting accessible, versatile materials science datasets. The dataset and implementations are available at https://github.com/KurbanIntelligenceLab/MultiCrystalSpectrumSet.

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