CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks

TL;DR

The paper introduces C2DTD, a physics-informed, interpretable descriptor for 2D carbon networks that improves machine learning predictions and understanding of structure-energy relationships.

Contribution

It presents a novel, compact, and physically interpretable topological descriptor tailored for 2D carbon systems, enhancing data efficiency and model transparency.

Findings

C2DTD outperforms generic features in small-data regimes.

Descriptor aligns smoothly with DFT energy landscapes.

Ring topology is identified as a key energetic driver.

Abstract

Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bonding but also by medium-range order and network topology. Capturing these multi-scale effects in a compact, interpretable, and data-efficient manner remains a major challenge for machine learning (ML) in low-dimensional materials. In this work, we introduce the CARBON-2D Topological Descriptor (C2DTD), a physically informed structural representation specifically designed for 2D carbon systems. The descriptor integrates local geometric statistics, a compact radial structural signature, and explicit primitive ring topology into a fixed-length, invariant vector that is both computationally efficient and directly interpretable. Benchmarking on diverse datasets of 2D carbon allotropes and defect-engineered graphene sheets demonstrates that C2DTD achieves robust predictive performance in small-data regimes, outperforming generic high-dimensional featurization schemes while preserving physical transparency. Unsupervised manifold analysis reveals a smoother alignment between descriptor space and the DFT energy landscape, and feature-importance and ablation studies confirm that ring topology emerges as a dominant energetic driver, particularly under vacancy-induced reconstruction. Furthermore, controlled simulations with 5-15% random vacancies show that C2DTD naturally captures the progressive transition from hexagon-dominated graphene to topologically disordered networks, enabling both dataset-level and structure-specific interpretation. Owing to its compactness, interpretability, and strong physics-based inductive bias, C2DTD provides a fast and generalizable framework for data-driven modeling, defect analysis, and high-throughput screening of 2D carbon materials.