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Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

Journal Article · · Progress in Materials Science
 [1];  [2];  [2];  [2]
  1. Univ. of Missouri, Columbia, MO (United States); OSTI
  2. Univ. of Missouri, Columbia, MO (United States)

The ever-increasing demand for novel materials with superior properties inspires retrofitting traditional research paradigms in the era of artificial intelligence and automation. An autonomous experimental platform (AEP) has emerged as an exciting research frontier that achieves full autonomy via integrating data-driven algorithms such as machine learning (ML) with experimental automation in the material development loop from synthesis, characterization, and analysis, to decision making. In this review, we started with a primer to describe how to develop data-driven algorithms for solving material problems. Then, we systematically summarized recent progress on automated material synthesis, ML-enabled data analysis, and decision-making. Finally, we discussed the challenges and opportunities in an endeavor to develop the next-generation AEP for ultimately realizing an autonomous or self-driving laboratory. In conclusion, this review will provide insights for researchers aiming to learn the frontier of ML in materials science and deploy AEP in their labs for accelerating material development.

Research Organization:
Universal Matter Inc., Houston, TX (United States); National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
Sponsoring Organization:
USDOE Office of Fossil Energy (FE); National Science Foundation (NSF); US Army Corps of Engineers
Grant/Contract Number:
FE0031988
OSTI ID:
2418248
Alternate ID(s):
OSTI ID: 1899740
Journal Information:
Progress in Materials Science, Journal Name: Progress in Materials Science Journal Issue: C Vol. 132; ISSN 0079-6425
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process journal February 2022
Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning journal July 2022
Reproducibility of SELDI-TOF protein patterns in serum: comparing datasets from different experiments journal January 2004
Improved peak detection in mass spectrum by incorporating continuous wavelet transform-based pattern matching journal July 2006
Permutation importance: a corrected feature importance measure journal April 2010
NMRNet: a deep learning approach to automated peak picking of protein NMR spectra journal March 2018
On the Likelihood that one Unknown Probability Exceeds Another in view of the Evidence of two Samples journal December 1933
The potential for Bayesian compressive sensing to significantly reduce electron dose in high-resolution STEM images journal October 2013
PubChem: a public information system for analyzing bioactivities of small molecules journal June 2009
ChEMBL: a large-scale bioactivity database for drug discovery journal September 2011
Benchmarking active learning strategies for materials optimization and discovery journal February 2022
Cheaper faster drug development validated by the repositioning of drugs against neglected tropical diseases journal March 2015
Principal component analysis: a review and recent developments
  • Jolliffe, Ian T.; Cadima, Jorge
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2065 https://doi.org/10.1098/rsta.2015.0202
journal April 2016
Big Data of Materials Science: Critical Role of the Descriptor journal March 2015
Crystallography Open Database – an open-access collection of crystal structures journal May 2009
Smoothing of X-ray diffraction data andKα2elimination using penalized likelihood and the composite link model journal April 2014
High-throughput synchrotron X-ray diffraction for combinatorial phase mapping journal October 2014
ImageNet: A large-scale hierarchical image database
  • Deng, Jia; Dong, Wei; Socher, Richard
  • 2009 IEEE Computer Society Conference on Computer Vision and Pattern Recognition Workshops (CVPR Workshops), 2009 IEEE Conference on Computer Vision and Pattern Recognition https://doi.org/10.1109/CVPR.2009.5206848
conference June 2009
Scalable Object Detection Using Deep Neural Networks conference June 2014
Image Style Transfer Using Convolutional Neural Networks conference June 2016
Feature Pyramid Networks for Object Detection conference July 2017
Xception: Deep Learning with Depthwise Separable Convolutions conference July 2017
Densely Connected Convolutional Networks conference July 2017
Multi-view 3D Object Detection Network for Autonomous Driving conference July 2017
ShuffleNet: An Extremely Efficient Convolutional Neural Network for Mobile Devices conference June 2018
Interpretable Convolutional Neural Networks conference June 2018
DeepDriving: Learning Affordance for Direct Perception in Autonomous Driving conference December 2015
Mask R-CNN conference October 2017
Learning to Resize Images for Computer Vision Tasks conference October 2021
Inception-v3 for flower classification conference June 2017
Data augmentation for improving deep learning in image classification problem conference May 2018
Taking the Human Out of the Loop: A Review of Bayesian Optimization journal January 2016
Matrix Factorization Techniques for Recommender Systems journal August 2009
The Robot Scientist Adam journal August 2009
Ant colony optimization journal November 2006
Digital Twins: The Convergence of Multimedia Technologies journal April 2018
Automating Sciences: Philosophical and Social Dimensions journal March 2018
Evolutionary programming techniques for economic load dispatch journal February 2003
Digital Twin in Industry: State-of-the-Art journal April 2019
Nearest neighbor pattern classification journal January 1967
Least squares quantization in PCM journal March 1982
Compressed sensing journal April 2006
Signal Recovery From Random Measurements Via Orthogonal Matching Pursuit journal December 2007
The Graph Neural Network Model journal December 2008
Auto-Pytorch: Multi-Fidelity MetaLearning for Efficient and Robust AutoDL journal September 2021
Finger-powred, 3D printed microfluidic pumps conference June 2017
Improved Mixed-Example Data Augmentation conference January 2019
Size estimation of chemical space: how big is it? journal December 2011
A New Method of Locating the Maximum Point of an Arbitrary Multipeak Curve in the Presence of Noise journal March 1964
In silico discovery of metal-organic frameworks for precombustion CO 2 capture using a genetic algorithm journal October 2016
Deep reinforcement learning for de novo drug design journal July 2018
A curious formulation robot enables the discovery of a novel protocell behavior journal January 2020
Automated structure discovery in atomic force microscopy journal February 2020
A Bayesian experimental autonomous researcher for mechanical design journal April 2020
Self-driving laboratory for accelerated discovery of thin-film materials journal May 2020
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions journal April 2021
Accelerated discovery of 3D printing materials using data-driven multiobjective optimization journal October 2021
Autonomous materials synthesis via hierarchical active learning of nonequilibrium phase diagrams journal December 2021
Distilling Free-Form Natural Laws from Experimental Data journal April 2009
A Combinatorial Approach to Materials Discovery journal June 1995
Identification of a Blue Photoluminescent Composite Material from a Combinatorial Library journal March 1998
A Global Geometric Framework for Nonlinear Dimensionality Reduction journal December 2000
Machine learning: Trends, perspectives, and prospects journal July 2015
Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals journal January 2018
A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow journal January 2018
Predicting reaction performance in C–N cross-coupling using machine learning journal February 2018
A general reinforcement learning algorithm that masters chess, shogi, and Go through self-play journal December 2018
Reconfigurable system for automated optimization of diverse chemical reactions journal September 2018
Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning journal January 2019
Organic synthesis in a modular robotic system driven by a chemical programming language journal November 2018
A robotic platform for flow synthesis of organic compounds informed by AI planning journal August 2019
Crystal symmetry determination in electron diffraction using machine learning journal January 2020
Synthesis of proteins by automated flow chemistry journal May 2020
A universal system for digitization and automatic execution of the chemical synthesis literature journal October 2020
Piercing the fog of the RNA structure-ome journal August 2021
ChemOS: Orchestrating autonomous experimentation journal June 2018
SNOBFIT -- Stable Noisy Optimization by Branch and Fit journal July 2008
Auto-WEKA conference August 2013
Comprehensible classification models: a position paper journal March 2014
Improving Content-based and Hybrid Music Recommendation using Deep Learning conference November 2014
A Multi-View Deep Learning Approach for Cross Domain User Modeling in Recommendation Systems conference May 2015
XGBoost: A Scalable Tree Boosting System conference January 2016
Google Vizier: A Service for Black-Box Optimization
  • Golovin, Daniel; Solnik, Benjamin; Moitra, Subhodeep
  • KDD '17: The 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Proceedings of the 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining https://doi.org/10.1145/3097983.3098043
conference August 2017
Autotune conference July 2018
The Mythos of Model Interpretability: In machine learning, the concept of interpretability is both important and slippery. journal June 2018
Auto-Keras: An Efficient Neural Architecture Search System conference July 2019
Generative adversarial networks journal October 2020
An Autonomous Electrochemical Test Stand for Machine Learning Informed Electrolyte Optimization journal January 2019
A New Robust Method for Mobile Robot Multifloor Navigation in Distributed Life Science Laboratories journal January 2016
Nonlinear Component Analysis as a Kernel Eigenvalue Problem journal July 1998
Long Short-Term Memory journal November 1997
Towards Robot Scientists for autonomous scientific discovery journal January 2010
Molecular de-novo design through deep reinforcement learning journal September 2017
Molecular generative model based on conditional variational autoencoder for de novo molecular design journal July 2018
A survey on Image Data Augmentation for Deep Learning journal July 2019
Neural-based prediction of structural failure of multistoried RC buildings journal May 2016
Study of Preprocessing Methods for the Determination of Crystalline Phases in Binary Mixtures of Drug Substances by X-ray Powder Diffraction and Multivariate Calibration journal August 2000
A quick guide for using Microsoft OneNote as an electronic laboratory notebook journal May 2019
ChemOS: An orchestration software to democratize autonomous discovery journal April 2020
High-Throughput Screening Using Fourier-Transform Infrared Imaging journal June 2015
Monte Carlo tree search for materials design and discovery journal May 2019
Progress toward autonomous experimental systems for alloy development journal April 2019
Toward autonomous additive manufacturing: Bayesian optimization on a 3D printer journal April 2021
The LEGOLAS Kit: A low-cost robot science kit for education with symbolic regression for hypothesis discovery and validation journal September 2022
Inception-v4, Inception-ResNet and the Impact of Residual Connections on Learning journal February 2017
Transformer-XL: Attentive Language Models beyond a Fixed-Length Context conference January 2019
Particle Swarm Optimization journal August 2003
Ising formulations of many NP problems journal January 2014
Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping journal February 2022
Material Discovery and High Throughput Exploration of Ru Based Catalysts for Low Temperature Ammonia Decomposition journal April 2020
WiPP: Workflow for Improved Peak Picking for Gas Chromatography-Mass Spectrometry (GC-MS) Data journal August 2019
Mobile Robot for Life Science Automation journal January 2013
A Fast Approach to Arm Blind Grasping and Placing for Mobile Robot Transportation in Laboratories journal January 2014
scikit-image: image processing in Python journal January 2014

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