SemiConLens: Visual Analytics for 2D Semiconductor Discovery

TL;DR

SemiConLens is a visual analytics tool that combines machine learning and human expertise to facilitate reliable discovery of new 2D semiconductor materials, addressing data scarcity and trust issues.

Contribution

It introduces a novel correlation-aware imputation method and an interactive visualization framework for effective 2D semiconductor discovery with limited data.

Findings

SemiConLens improves the reliability of semiconductivity predictions.

The visualization module enables interactive filtering and comparison of candidates.

Expert evaluations confirm its effectiveness in material discovery.

Abstract

The past few years have witnessed vibrant efforts in discovering new two-dimensional (2D) semiconductor materials from both academia and the industry, due to their promising potential in resolving the severe performance deterioration of traditional semiconductors resulting from condensed silicon thickness. However, existing methods (e.g., Density Functional Theory (DFT) or machine-learning-based approaches) suffer from various challenges such as small datasets, and reliability and trustworthiness issues. To bridge this gap, we propose SemiConLens, a visual analytics approach to combine human expertise with the power of ML to enable effective and reliable 2D semiconductor discovery. Specifically, we first develop a new Correlation Aware Multivariate Imputation (CAMI) method and use ML models like autoencoder, which can better learn from limited data and reveal uncertainty, to address the challenge of sparse data in semiconductivity prediction. Built upon this, our visualization module, consisting of three visualization views with linked interactions, allows material researchers to interactively filter, discover and compare 2D semiconductor candidates. A novel circular glyph design and a new cluster-aware layout optimization approach are proposed to effectively display all the user-configurable key attributes and possible prediction uncertainties of each semiconductor candidate, ensuring a reliable and trustable 2D semiconductor discovery. We assess SemiConLens through quantitative evaluations, expert interviews, and use cases. The results demonstrate SemiConLens's capability to help material researchers conduct effective discovery of desirable 2D semiconductors.