Machine learning-enabled retrobiosynthesis of molecules
Retrobiosynthesis provides an effective and sustainable approach to producing functional
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …
Into the unknown: how computation can help explore uncharted material space
Novel functional materials are urgently needed to help combat the major global challenges
facing humanity, such as climate change and resource scarcity. Yet, the traditional …
facing humanity, such as climate change and resource scarcity. Yet, the traditional …
Genetic algorithms for the discovery of homogeneous catalysts
In this account, we discuss the use of genetic algorithms in the inverse design process of
homogeneous catalysts for chemical transformations. We describe the main components of …
homogeneous catalysts for chemical transformations. We describe the main components of …
Reaction mechanism–explored with the unified reaction valley approach
E Kraka, JJ Antonio, M Freindorf - Chemical Communications, 2023 - pubs.rsc.org
One of the ultimate goals of chemistry is to understand and manipulate chemical reactions,
which implies the ability to monitor the reaction and its underlying mechanism at an atomic …
which implies the ability to monitor the reaction and its underlying mechanism at an atomic …
Tensorizing flows: a tool for variational inference
Fueled by the expressive power of deep neural networks, normalizing flows have achieved
spectacular success in generative modeling, or learning to draw new samples from a …
spectacular success in generative modeling, or learning to draw new samples from a …
Data-driven plasma modelling: surrogate collisional radiative models of fluorocarbon plasmas from deep generative autoencoders
GA Daly, JE Fieldsend, G Hassall… - … Learning: Science and …, 2023 - iopscience.iop.org
We have developed a deep generative model that can produce accurate optical emission
spectra and colour images of an ICP plasma using only the applied coil power, electrode …
spectra and colour images of an ICP plasma using only the applied coil power, electrode …
[HTML][HTML] Toward implementing autonomous adaptive data acquisition for scanning hyperspectral imaging of biological systems
EA Holman, H Krishnan, DR Holman… - Applied Physics …, 2023 - pubs.aip.org
Autonomous experimentation is an emerging area of research, primarily related to
autonomous vehicles, scientific combinatorial discovery approaches in materials science …
autonomous vehicles, scientific combinatorial discovery approaches in materials science …
Coupling chemistry and biology for the synthesis of advanced bioproducts
Highlights•Biology can expand the scope of chemical manufacturing, but limitations
persist.•Green chemistry offers a sustainable alternative to petrochemical …
persist.•Green chemistry offers a sustainable alternative to petrochemical …
Fault self-healing: A biological immune heuristic reinforcement learning method with root cause reasoning in industrial manufacturing process
JY Tian, M Yin, J Jiang - Engineering Applications of Artificial Intelligence, 2024 - Elsevier
Stable fault self-healing ensures the smooth operation of intelligent industrial manufacturing
processes. However, current research, while capable of inferring fault propagation paths or …
processes. However, current research, while capable of inferring fault propagation paths or …
Leveraging attention-enhanced variational autoencoders: Novel approach for investigating latent space of aptamer sequences
Aptamers are increasingly recognized as potent alternatives to antibodies for diagnostic and
therapeutic applications. The application of deep learning, particularly attention-based …
therapeutic applications. The application of deep learning, particularly attention-based …