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When not to use machine learning: A perspective on potential and limitations

Journal Article · · MRS Bulletin
Abstract

The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed an enormous amount of research in the scientific community. It has proven to be a powerful tool, but as with any rapidly developing field, the deluge of information can be overwhelming, confusing, and sometimes misleading. This can make it easy to become lost in the same hype cycles that have historically ended in the periods of scarce funding and depleted expectations known as AI winters. Furthermore, although the importance of innovative, high-risk research cannot be overstated, it is also imperative to understand the fundamental limits of available techniques, especially in young fields where the rules appear to be constantly rewritten and as the likelihood of application to high-stakes scenarios increases. In this article, we highlight the guiding principles of data-driven modeling, how these principles imbue models with almost magical predictive power, and how they also impose limitations on the scope of problems they can address. Particularly, understanding when not to use data-driven techniques, such as machine learning, is not something commonly explored, but is just as important as knowing how to apply the techniques properly. We hope that the discussion to follow provides researchers throughout the sciences with a better understanding of when said techniques are appropriate, the pitfalls to watch for, and most importantly, the confidence to leverage the power they can provide.

Graphical abstract
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0012704
OSTI ID:
1894415
Alternate ID(s):
OSTI ID: 1895069
Journal Information:
MRS Bulletin, Journal Name: MRS Bulletin Journal Issue: 9 Vol. 47; ISSN 0883-7694
Publisher:
Cambridge University Press (CUP)Copyright Statement
Country of Publication:
United States
Language:
English

References (43)

Artificial Chemist: An Autonomous Quantum Dot Synthesis Bot journal June 2020
Autonomous Nanocrystal Doping by Self‐Driving Fluidic Micro‐Processors journal March 2022
Machine learning in materials science journal August 2019
Machine learning methods in chemoinformatics: Machine learning methods in chemoinformatics journal February 2014
A logical calculus of the ideas immanent in nervous activity journal December 1943
The changing science of machine learning journal February 2011
AI and Its New Winter: from Myths to Realities journal February 2020
An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2 journal March 2016
Neural networks and statistical techniques: A review of applications journal January 2009
Machine Learning in Computer-Aided Synthesis Planning journal April 2018
Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices journal May 2020
Four Generations of High-Dimensional Neural Network Potentials journal March 2021
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles journal October 2017
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules journal January 2018
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules journal February 1988
Human-level control through deep reinforcement learning journal February 2015
Double-slit photoelectron interference in strong-field ionization of the neon dimer journal January 2019
Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships journal July 2020
Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy journal January 2021
Best practices in machine learning for chemistry journal May 2021
Machine learning for molecular and materials science journal July 2018
Re-epithelialization and immune cell behaviour in an ex vivo human skin model journal January 2020
Gaussian processes for autonomous data acquisition at large-scale synchrotron and neutron facilities journal July 2021
Machine learning enabling high-throughput and remote operations at large-scale user facilities journal January 2022
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
Atom-centered symmetry functions for constructing high-dimensional neural network potentials journal February 2011
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network journal April 2022
Graph networks for molecular design journal March 2021
I.—Computing Machinery and Intelligence journal October 1950
Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy journal April 2020
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems journal September 2015
Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function journal June 2019
Hands-On Bayesian Neural Networks—A Tutorial for Deep Learning Users journal May 2022
Self-driving laboratory for accelerated discovery of thin-film materials journal May 2020
Machine learning: Trends, perspectives, and prospects journal July 2015
Inverse molecular design using machine learning: Generative models for matter engineering journal July 2018
Opportunities and Challenges for Machine Learning in Materials Science journal July 2020
A survey of transfer learning journal May 2016
The machine learning revolution in materials? journal July 2019
Artificial intelligence for materials discovery journal July 2019
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods journal February 2021

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