Comparing Forward and Inverse Design Paradigms: A Case Study on Refractory High-Entropy Alloys

TL;DR

This paper compares forward and inverse materials design paradigms through case studies on refractory high-entropy alloys, evaluating their effectiveness and differences in practical applications.

Contribution

It provides a systematic, quantitative comparison of forward and inverse design methods in the context of refractory high-entropy alloys.

Findings

Inverse design can efficiently identify candidate alloys matching target properties.

Forward methods like screening and optimization offer different trade-offs in accuracy and computational cost.

The study highlights the strengths and limitations of each paradigm in practical alloy design.

Abstract

The rapid design of advanced materials is a topic of great scientific interest. The conventional, ``forward'' paradigm of materials design involves evaluating multiple candidates to determine the best candidate that matches the target properties. However, recent advances in the field of deep learning have given rise to the possibility of an ``inverse'' design paradigm for advanced materials, wherein a model provided with the target properties is able to find the best candidate. Being a relatively new concept, there remains a need to systematically evaluate how these two paradigms perform in practical applications. Therefore, the objective of this study is to directly, quantitatively compare the forward and inverse design modeling paradigms. We do so by considering two case studies of refractory high-entropy alloy design with different objectives and constraints and comparing the inverse design method to other forward schemes like localized forward search, high throughput screening, and multi objective optimization.