A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
This paper presents a comparison of a graph-based genetic algorithm (GB-GA) and machine learning (ML) results for the optimization of log P values with a constraint for synthetic accessibility and shows that the GA is as good as or better than the ML approaches for this particular property.
Charge transfer complexation boosts molecular conductance through Fermi level pinning
Efficient charge transport across long molecular wires enabled by charge-transfer complexation, through Fermi level pinning of interference features.
Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous molecular descriptor.
Strongly coloured thiocyanate frameworks with perovskite-analogue structures
We report the first examples of thiocyanate-based analogues of the cyanide Prussian blue compounds, MIII[Bi(SCN)6], M = Fe, Cr, Sc.
A graph-convolutional neural network model for the prediction of chemical reactivity
We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).
Machine learning of optical properties of materials – predicting spectra from images and images from spectra
Assembling the world's largest materials image and spectroscopy dataset enables training of machine learning models that learn hidden relationships in materials data, providing a key example of the data requirements to capitalize on recent advancements in computer science.
An evolutionary algorithm for the discovery of porous organic cages
An evolutionary algorithm is developed and used to search for shape persistent porous organic cages.
Palladium(II)-catalyzed γ-selective hydroarylation of alkenyl carbonyl compounds with arylboronic acids
A catalytic γ-selective syn-hydroarylation of alkenyl carbonyl compounds using arylboronic acids has been developed using a substrate directivity approach with a palladium(II) catalyst.
Dissolution and homogeneous photocatalysis of polymeric carbon nitride
After dissolution, a homogeneous carbon nitride photocatalyst showed boosted activity; meanwhile, the hallmarks of heterogeneous catalysts (facile separation and recycling) were retained.
Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories
Chimera enables multi-target optimization for experimentation or expensive computations, where evaluations are the limiting factor.
A synergistic LUMO lowering strategy using Lewis acid catalysis in water to enable photoredox catalytic, functionalizing C–C cross-coupling of styrenes
Synergistic LUMO activation by water and lanthanide Lewis acids allows for photocatalyzed C–O bond breaking cross coupling of α-acetoxy carbonyl compounds with styrenes.
Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
Using machine learning, targets were identified for β-lapachone.
Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol
Ring-opening hydroarylation of cyclopropanes is typically limited to substrates bearing a donor–acceptor motif. Here, the transformation is achieved for monosubstituted cyclopropanes by using catalytic Brønsted acid in hexafluoroisopropanol (HFIP) solvent.
Catalytic asymmetric synthesis of geminal-dicarboxylates
Here we report a rhodium-catalyzed asymmetric carboxylation of ester-containing allylic bromides to form stereogenic carbon centers bearing two different carboxylates with high yields and enantioselectivities.
Revitalizing the concept of bond order through delocalization measures in real space
Quantum mechanical bond orders are obtained from integration of the exchange–correlation density between topological atoms.
Site-selective C–C modification of proteins at neutral pH using organocatalyst-mediated cross aldol ligations
An organocatalyst-mediated protein aldol ligation (OPAL) affords C–C linked bioconjugates at neutral pH.
A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms
A static QM procedure for modeling solvated reaction mechanisms is calibrated using the Morita–Baylis–Hillman reaction.
Directed nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds
A substrate-directed approach to couple alkylzinc nucleophiles, alkyl halide electrophiles, and non-conjugated alkenes under nickel catalysis is described.
Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study
Azobenzene covalently attached to RNA undergoes trans-to-cis photo-switching on a time scale of ∼15 picoseconds – 30 times slower than in vacuo.
Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions
A fast and user-friendly computational for predicting the regioselectivity of electrophilic aromatic substitution reactions of heteroaromatic systems is presented.
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