journal article·2021-01-27Open access

Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality

Rama K. Vasudevan, Maxim Ziatdinov, Lukas Vlcek, Sergei V. Kalinin

npj Computational Materials· Volume 7· Issue 1

Abstract

Abstract Deep neural networks (‘deep learning’) have emerged as a technology of choice to tackle problems in speech recognition, computer vision, finance, etc. However, adoption of deep learning in physical domains brings substantial challenges stemming from the correlative nature of deep learning methods compared to the causal, hypothesis driven nature of modern science. We argue that the broad adoption of Bayesian methods incorporating prior knowledge, development of solutions with incorporated physical constraints and parsimonious structural descriptors and generative models, and ultimately adoption of causal models, offers a path forward for fundamental and applied research.
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Research context

OpenAlex topics: Machine Learning in Materials Science · Topic Modeling · Domain Adaptation and Few-Shot Learning

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