Artificial Intelligence Methods and Models for Retro-Biosynthesis: A Scoping Review
Retrosynthesis aims to efficiently plan the synthesis of desirable chemicals by strategically
breaking down molecules into readily available building block compounds. Having a long …
breaking down molecules into readily available building block compounds. Having a long …
[HTML][HTML] Enhancing Antimicrobial Resistance Strategies: Leveraging Artificial Intelligence for Improved Outcomes
AM Mohammed, M Mohammed, JK Oleiwi… - South African Journal of …, 2024 - Elsevier
Antimicrobial resistance (AMR) poses a formidable challenge to global health, threatening to
undermine the efficacy of antibiotics and jeopardize medical advances. Despite concerted …
undermine the efficacy of antibiotics and jeopardize medical advances. Despite concerted …
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry
This paper presents AutoTemplate, an innovative data preprocessing protocol, addressing
the crucial need for high-quality chemical reaction datasets in the realm of machine learning …
the crucial need for high-quality chemical reaction datasets in the realm of machine learning …
A critical methodological revisit on group-contribution based property prediction of ionic liquids with machine learning
As group-contribution (GC) concept is convenient and pragmatic for predictive property
modeling, exploring the limits of GC-based models by pairing different machine learning …
modeling, exploring the limits of GC-based models by pairing different machine learning …
[HTML][HTML] Machine learning-assisted retrosynthesis planning: current status and future prospects
Y Wei, L Shan, T Qiu, D Lu, Z Liu - Chinese Journal of Chemical …, 2024 - Elsevier
Abstract Machine learning-assisted retrosynthesis planning aims to utilize machine learning
(ML) algorithms to find synthetic pathways for target compounds. In recent years, with the …
(ML) algorithms to find synthetic pathways for target compounds. In recent years, with the …
De novo drug design through gradient-based regularized search in information-theoretically controlled latent space
Over the last decade, automatic chemical design frameworks for discovering molecules with
drug-like properties have significantly progressed. Among them, the variational autoencoder …
drug-like properties have significantly progressed. Among them, the variational autoencoder …
Chemoenzymatic synthesis planning by evaluating the synthetic potential in biocatalysis and chemocatalysis
Chemoenzymatic synthesis integrates the advantages of chemocatalysis and biocatalysis to
design efficient synthesis routes. However, current computer-assisted chemoenzymatic …
design efficient synthesis routes. However, current computer-assisted chemoenzymatic …
Chemical Process Design Approaches Leveraging Process Modularization, Intensification, and Large Language Models
CB Mukta - 2024 - etd.auburn.edu
This dissertation investigates critical aspects of chemical engineering, including reactor
intensification, process expansion, distributed natural gas desulfurization, and large …
intensification, process expansion, distributed natural gas desulfurization, and large …