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View article: Enhanced Reactivity and Selectivity in Organocatalysis via In-Situ Proline-Boronic Acid Complex Modification
Enhanced Reactivity and Selectivity in Organocatalysis via In-Situ Proline-Boronic Acid Complex Modification Open
The aldol reaction is a pivotal carbon-carbon bond-forming process integral to the biosynthesis of natural compounds. Yet, its application remains limited due to the challenges of selectivity, stereochemistry, and reaction efficiency. Here…
View article: Can crystalline polymorphism be predicted from single-molecule properties?
Can crystalline polymorphism be predicted from single-molecule properties? Open
Understanding the crystallization of molecules, and specifically the appearance of polymorphs, is a great challenge to modern chemistry, with both fundamental and practical aspects. Here, motivated by the established ability of Machine Lea…
View article: Detecting polymorphism in molecular crystals from single-molecule properties
Detecting polymorphism in molecular crystals from single-molecule properties Open
Understanding the crystallization of molecules, and specifically the appearance of polymorphs, is a great challenge to modern chemistry, with both fundamental and practical aspects. Here, motivated by the proven ability of Machine-Learning…
View article: A Survey of Molecular Representation Learning: From Single Modalities to Foundation Models
A Survey of Molecular Representation Learning: From Single Modalities to Foundation Models Open
Molecular representation learning (MRL) has recently emerged as a fundamental domain in cheminformatics. It aims to replace traditional handcrafted molecular descriptors with machine-learned representations derived from raw chemical data. …
View article: Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates
Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates Open
The development of machine learning models to predict the regioselectivity of C(sp3)-H functionalization reactions is reported. A data set for dioxirane oxidations was curated from the literature and used to generate a model to predict the…
View article: Probability Guided Chemical Reaction Scopes
Probability Guided Chemical Reaction Scopes Open
The suitability of synthetic protocols for a target molecule can be evaluated by analyzing reaction scopes of possible literature procedures. Whereas trial-and-error screening of reaction conditions is standard practice, it can be expensiv…
View article: Data Efficient Molecular Image Representation Learning using Foundation Models
Data Efficient Molecular Image Representation Learning using Foundation Models Open
Deep learning (DL) in chemistry has made significant progress, yet its applicability is limited by the scarcity of large, labeled datasets and the difficulty of extracting meaningful molecular features. Recently, molecular representation l…
View article: Data efficient molecular image representation learning using foundation models
Data efficient molecular image representation learning using foundation models Open
A general image foundation model was used as the basis for molecular representation learning, showcasing its benefits in chemical property prediction through a stratified pretraining workflow.
View article: Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates
Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates Open
The development of machine learning models to predict the regioselectivity of C(sp3)–H functionalization reactions is reported. A dataset for dioxirane oxidations was curated from the literature and used to generate a model to predict the …
View article: Tailoring Datasets for Regioselectivity Predictions on Complex Substrates
Tailoring Datasets for Regioselectivity Predictions on Complex Substrates Open
The development of machine learning models to predict the regioselectivity of C(sp3)–H functionalization reactions is reported. A dataset for dioxirane oxidations was curated from the literature and used to generate a model to predict the …
View article: Nickel-Catalyzed α-Arylation of α-Cyanoacetates Enabled by Electrochemistry
Nickel-Catalyzed α-Arylation of α-Cyanoacetates Enabled by Electrochemistry Open
β-Amino acids have a wide range of applications in the field of pharmaceuticals. Utilizing a combination strategy of nickel catalysis and paired electrolysis, a catalytic α-arylation protocol of carbonyl compounds has been developed. This …
View article: Erratum - Designing the Secondary Coordination Sphere in Small-Molecule Catalysis
Erratum - Designing the Secondary Coordination Sphere in Small-Molecule Catalysis Open
Correction to: Designing the Secondary Coordination Sphere in Small-Molecule CatalysisSynlett 2021; 32(04): 329-336DOI: 10.1055/s-0040-1707326
View article: A focus on molecular representation learning for the prediction of chemical properties
A focus on molecular representation learning for the prediction of chemical properties Open
Molecular representation learning (MRL) holds significant potential for predicting diverse chemical properties. In this focus article, we will provide context for applications of MRL in chemistry and the significance of King-Smith's recent…
View article: Quantum transport on networks for supervised classification
Quantum transport on networks for supervised classification Open
Classification, the computational process of categorizing an input into pre-existing classes, is now a cornerstone in modern computation in the era of machine learning. Here we propose a new type of quantum classifier, based on quantum tra…
View article: Cp*Co-catalyzed directed hydrogen isotope exchange with substrate-dependent deuterium source
Cp*Co-catalyzed directed hydrogen isotope exchange with substrate-dependent deuterium source Open
Despite the growing interest in directed Hydrogen Isotope Exchange (HIE) reactions, the existing synthetic protocols mainly rely on noble metals and the choice of the deuterium source remains unclear. Herein, we developed different reactio…
View article: Small Data Can Play a Big Role in Chemical Discovery
Small Data Can Play a Big Role in Chemical Discovery Open
The chemistry community is currently witnessing a surge of scientific discoveries in organic chemistry supported by machine learning (ML) techniques. Whereas many of these techniques were developed for big data applications, the nature of …
View article: Small Data Can Play a Big Role in Chemical Discovery
Small Data Can Play a Big Role in Chemical Discovery Open
The chemistry community is currently witnessing a surge of scientific discoveries in organic chemistry supported by machine learning (ML) techniques. Whereas many of these techniques were developed for big data applications, the nature of …
View article: CCDC 2099317: Experimental Crystal Structure Determination
CCDC 2099317: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2099318: Experimental Crystal Structure Determination
CCDC 2099318: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Tuning the Properties of Protein-Based Polymers Using High-Performance Orthogonal Translation Systems for the Incorporation of Aromatic Non-Canonical Amino Acids
Tuning the Properties of Protein-Based Polymers Using High-Performance Orthogonal Translation Systems for the Incorporation of Aromatic Non-Canonical Amino Acids Open
The incorporation of non-canonical amino acids (ncAAs) using engineered aminoacyl-tRNA synthetases (aaRSs) has emerged as a powerful methodology to expand the chemical repertoire of proteins. However, the low efficiencies of typical aaRS v…
View article: A Metal-free Multicomponent Strategy for Amidine Synthesis
A Metal-free Multicomponent Strategy for Amidine Synthesis Open
Amidines are a ubiquitous class of bioactive compounds found in a wide variety of natural products; thus, efficient strate-gies for their preparation are in great demand. Specifically, their common structural core decorated with three subs…
View article: Effect of Solvents on Proline Modified at the Secondary Sphere: A Multivariate Exploration
Effect of Solvents on Proline Modified at the Secondary Sphere: A Multivariate Exploration Open
The critical influence of solvent effects on proline-catalyzed aldol reactions has been extensively described. Herein, we apply multivariate regression strategies to probe the influence of different solvents on an aldol reaction catalyzed …
View article: Quantum Tunneling on Carbene Organocatalysis: Breslow Intermediate Formation via Water-Bridges
Quantum Tunneling on Carbene Organocatalysis: Breslow Intermediate Formation via Water-Bridges Open
The Breslow intermediate is key to several NHC-organocatalyzed reactions. However, accessing the Breslow intermediate via a direct intramolecular hydrogen atom transfer (HAT) is unlikely and can only occur if it is aided, for instance, by …
View article: Rerouting the Organocatalytic Benzoin Reaction toward Aldehyde Deuteration
Rerouting the Organocatalytic Benzoin Reaction toward Aldehyde Deuteration Open
Reactive intermediates are key to halting and promoting chemical transformations; however, due to their elusive nature, they are not straightforwardly harnessed for reaction design. Herein, we describe studies aimed at stabilizing reactive…
View article: N-Heterocyclic Carbene Triazolium Salts Containing Brominated Aromatic Motifs: Features and Synthetic Protocol
N-Heterocyclic Carbene Triazolium Salts Containing Brominated Aromatic Motifs: Features and Synthetic Protocol Open
In this work, we provide a brief overview of the role of N-aryl substituents on triazolium N-heterocyclic carbene (NHC) catalysis. This synopsis provides context for the disclosed synthetic protocol for new chiral N-heterocyclic carbene (N…
View article: Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates
Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates Open
Reactive intermediates are key to halting and promoting chemical transformations, however due to their elusive nature, they are seldom harnessed for reaction design. Herein, we describe studies aimed at stabilizing reactive intermediates i…