Journal of the American Chemical Society
Aug 8, 2022
Synthetic yield prediction using machine learning is intensively studied. Previous work has focused on two categories of data sets: high-throughput experimentation data, as an ideal case study, and data sets extracted from proprietary databases, whic...
Chemical reviews
Jul 29, 2022
Reaction discovery and catalyst screening lie at the heart of synthetic organic chemistry. While there are efforts at catalyst design using computation/artificial intelligence, at its core, synthetic chemistry is an experimental science. This review...
Chemical reviews
Jul 21, 2022
Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels, reducing the impact of global warming, and providing solutions to environmental pollution. Improved processes for catalyst design and a better understanding ...
Science (New York, N.Y.)
Jul 21, 2022
The binding and catalytic functions of proteins are generally mediated by a small number of functional residues held in place by the overall protein structure. Here, we describe deep learning approaches for scaffolding such functional sites without n...
Journal of chemical theory and computation
Jun 23, 2022
Virtual high-throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however, is often accompanied with a high calculation failure rate and wasted computa...
Nature communications
May 30, 2022
Computational material discovery is under intense study owing to its ability to explore the vast space of chemical systems. Neural network potentials (NNPs) have been shown to be particularly effective in conducting atomistic simulations for such pur...
Nanoscale
May 5, 2022
The DNA toehold mediated strand displacement reaction is one of the semi-synthetic biology technologies for next-generation computers. In this article, we present a framework for a novel nonlinear neural network based on an engineered biochemical cir...
Journal of the American Chemical Society
Mar 23, 2022
Homogeneous catalysis is typically considered "well-defined" from the standpoint of catalyst structure unambiguity. In contrast, heterogeneous nanocatalysis often falls into the realm of "poorly defined" systems. Supported catalysts are difficult to ...
Small (Weinheim an der Bergstrasse, Germany)
Mar 8, 2022
This work describes an enzymatic autocatalytic network capable of dynamic switching under out-of-equilibrium conditions. The network, wherein a molecular fuel (trypsinogen) and an inhibitor (soybean trypsin inhibitor) compete for a catalyst (trypsin)...
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Mar 1, 2022
At present, alloys have broad application prospects in heterogeneous catalysis, due to their various catalytic active sites produced by their vast element combinations and complex geometric structures. However, it is the diverse variables of alloys t...