Researcher profile

Masatsugu Yamada

Masatsugu Yamada contributes to research discovery and scholarly infrastructure.

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Published work

2 published item(s)

preprint2026arXiv

When Graph Language Models Go Beyond Memorization

It remains unclear whether graph language models learn structural regularities or merely memorize training graphs; this cannot be resolved by current aggregate fidelity metrics alone. We develop a calibrated diagnostic protocol that combines frequent subgraph mining, a graph-level bootstrap baseline, and three-level frequency stratification to disentangle memorization from structural alignment. Using this framework, we show that graph language models can acquire structural regularities beyond memorization at scale, primarily in the high-frequency regime. This is supported by the following empirical evidence: On five TU benchmarks, LLaMA-style graph language models reach high subgraph-rank correlation, yet their alignment is matched or exceeded by the memorization bootstrap in most cases. At small scale, under our bootstrap diagnostic, fidelity is largely indistinguishable from verbatim recall. In contrast, at large scale with 3.75M graphs, verbatim memorization drops sharply while rank correlation remains near ceiling. Crucially, in a separate fixed-subsample analysis, frequent subgraph mining restricted to the novel-only subset closely tracks the corresponding all-generation Spearman correlation, providing evidence that the alignment is not driven solely by verbatim recall. Across all scales, high-frequency patterns are well reproduced, while rare patterns remain poorly covered, and this deficit narrows only marginally as capacity increases. We observe the same scale-dependent crossover under two distinct graph serializations (canonical DFS code and action sequences), providing evidence of robustness in our analysis.

preprint2022arXiv

Graph theory-based structural analysis on density anomaly of silica glass

Analyzing the atomic structure of glassy materials is a tremendous challenge both experimentally and computationally, and the lack of direct, detailed insights into glass structure hinders our ability to navigate structure-property relationships. For instance, the structural origin of the density anomaly in silica glasses - the negative thermal expansion coefficient - is still poorly understood. Simulations based on molecular dynamics (MD) produce atomically resolved structures, but quantifying the role of disorder in the density anomaly is challenging. Here, we propose to use a a graph-theoretical approach to assess topological differences between disordered structural arrangements from MD trajectories of silica glasses. A graph similarity metric quantifies the similarity between the covalent networks and can characterize the nature of the disordered solid, by comparing to reference crystalline solids, or with glasses in different thermodynamic states . This approach involves casting all-atom glass configurations as networks, and subsequently applying a graph-similarity metric (D-measure). Calculated D-measure values are then taken as the topological distances between two configurations. By measuring the topological distances of silica glass configurations across a range of temperatures, distinct structural features could be observed at temperatures higher than the fictive temperature. In addition, we compared topological distances between local atomic environments in the glass and crystalline silica phases. This approach suggests that more coesite-like and quartz-like local structures emerge in silica glasses when the density is at a minimum during the heating process.