Accelerating materials discovery using artificial intelligence, high performance computing and robotics

EO Pyzer-Knapp, JW Pitera, PWJ Staar… - npj Computational …, 2022 - nature.com
New tools enable new ways of working, and materials science is no exception. In materials
discovery, traditional manual, serial, and human-intensive work is being augmented by …

Weakly supervised machine learning

Z Ren, S Wang, Y Zhang - CAAI Transactions on Intelligence …, 2023 - Wiley Online Library
Supervised learning aims to build a function or model that seeks as many map**s as
possible between the training data and outputs, where each training data will predict as a …

Deep learning in protein structural modeling and design

W Gao, SP Mahajan, J Sulam, JJ Gray - Patterns, 2020 - cell.com
Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and
powerful computational resources, impacting many fields, including protein structural …

Advances in machine learning for directed evolution

BJ Wittmann, KE Johnston, Z Wu, FH Arnold - Current opinion in structural …, 2021 - Elsevier
Machine learning (ML) can expedite directed evolution by allowing researchers to move
expensive experimental screens in silico. Gathering sequence-function data for training ML …

Perfection not required? Human-AI partnerships in code translation

JD Weisz, M Muller, S Houde, J Richards… - Proceedings of the 26th …, 2021 - dl.acm.org
Generative models have become adept at producing artifacts such as images, videos, and
prose at human-like levels of proficiency. New generative techniques, such as unsupervised …

Generating functional protein variants with variational autoencoders

A Hawkins-Hooker, F Depardieu, S Baur… - PLoS computational …, 2021 - journals.plos.org
The vast expansion of protein sequence databases provides an opportunity for new protein
design approaches which seek to learn the sequence-function relationship directly from …

[HTML][HTML] Protein–protein interaction prediction with deep learning: A comprehensive review

F Soleymani, E Paquet, H Viktor, W Michalowski… - Computational and …, 2022 - Elsevier
Most proteins perform their biological function by interacting with themselves or other
molecules. Thus, one may obtain biological insights into protein functions, disease …

A foundation model identifies broad-Spectrum antimicrobial peptides against drug-resistant bacterial infection

T Li, X Ren, X Luo, Z Wang, Z Li, X Luo, J Shen… - Nature …, 2024 - nature.com
Abstract Development of potent and broad-spectrum antimicrobial peptides (AMPs) could
help overcome the antimicrobial resistance crisis. We develop a peptide language-based …

Recent progress in the discovery and design of antimicrobial peptides using traditional machine learning and deep learning

J Yan, J Cai, B Zhang, Y Wang, DF Wong, SWI Siu - Antibiotics, 2022 - mdpi.com
Antimicrobial resistance has become a critical global health problem due to the abuse of
conventional antibiotics and the rise of multi-drug-resistant microbes. Antimicrobial peptides …

Artificial intelligence in early drug discovery enabling precision medicine

F Boniolo, E Dorigatti, AJ Ohnmacht… - Expert Opinion on …, 2021 - Taylor & Francis
Introduction: Precision medicine is the concept of treating diseases based on environmental
factors, lifestyles, and molecular profiles of patients. This approach has been found to …