Self-driving laboratories for chemistry and materials science

G Tom, SP Schmid, SG Baird, Y Cao, K Darvish… - Chemical …, 2024‏ - ACS Publications
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Recent advances in Bayesian optimization

X Wang, Y **, S Schmitt, M Olhofer - ACM Computing Surveys, 2023‏ - dl.acm.org
Bayesian optimization has emerged at the forefront of expensive black-box optimization due
to its data efficiency. Recent years have witnessed a proliferation of studies on the …

Tree-structured parzen estimator: Understanding its algorithm components and their roles for better empirical performance

S Watanabe - arxiv preprint arxiv:2304.11127, 2023‏ - arxiv.org
Recent advances in many domains require more and more complicated experiment design.
Such complicated experiments often have many parameters, which necessitate parameter …

SMAC3: A versatile Bayesian optimization package for hyperparameter optimization

M Lindauer, K Eggensperger, M Feurer… - Journal of Machine …, 2022‏ - jmlr.org
Algorithm parameters, in particular hyperparameters of machine learning algorithms, can
substantially impact their performance. To support users in determining well-performing …

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

D Jiang, Z Wu, CY Hsieh, G Chen, B Liao… - Journal of …, 2021‏ - Springer
Graph neural networks (GNN) has been considered as an attractive modelling method for
molecular property prediction, and numerous studies have shown that GNN could yield …

Prediction of undrained shear strength using extreme gradient boosting and random forest based on Bayesian optimization

W Zhang, C Wu, H Zhong, Y Li, L Wang - Geoscience Frontiers, 2021‏ - Elsevier
Accurate assessment of undrained shear strength (USS) for soft sensitive clays is a great
concern in geotechnical engineering practice. This study applies novel data-driven extreme …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021‏ - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

[HTML][HTML] Automated machine learning: Review of the state-of-the-art and opportunities for healthcare

J Waring, C Lindvall, R Umeton - Artificial intelligence in medicine, 2020‏ - Elsevier
Objective This work aims to provide a review of the existing literature in the field of
automated machine learning (AutoML) to help healthcare professionals better utilize …

Streamflow prediction using an integrated methodology based on convolutional neural network and long short-term memory networks

S Ghimire, ZM Yaseen, AA Farooque, RC Deo… - Scientific Reports, 2021‏ - nature.com
Streamflow (Q flow) prediction is one of the essential steps for the reliable and robust water
resources planning and management. It is highly vital for hydropower operation, agricultural …

Unsupervised deep anomaly detection for multi-sensor time-series signals

Y Zhang, Y Chen, J Wang, Z Pan - IEEE Transactions on …, 2021‏ - ieeexplore.ieee.org
Nowadays, multi-sensor technologies are applied in many fields, eg, Health Care (HC),
Human Activity Recognition (HAR), and Industrial Control System (ICS). These sensors can …