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View article: Does this smell the same? Learning representations of olfactory mixtures using inductive biases
Does this smell the same? Learning representations of olfactory mixtures using inductive biases Open
Olfaction—how molecules are perceived as odors to humans—is a relatively less understood sensory system compared to vision or hearing. Recently, the principal odor map (POM) was introduced to digitize the olfactory properties of single com…
View article: Bulky phosphine ligands promote palladium-catalyzed protodeboronation
Bulky phosphine ligands promote palladium-catalyzed protodeboronation Open
The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have pr…
View article: Bayesian Optimization Hackathon for Chemistry and Materials
Bayesian Optimization Hackathon for Chemistry and Materials Open
The Acceleration Consortium and Merck KGaA hosted a 2-day virtual hackathon on March 27- 28, 2024, bringing together scientists to explore, collaborate, and innovate in the field of Bayesian optimization for the physical sciences. Particip…
View article: Bulky phosphine ligands promote palladium-catalyzed protodeboronation
Bulky phosphine ligands promote palladium-catalyzed protodeboronation Open
The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have pr…
View article: Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science Open
We discuss how machine learning researchers view and approach problems in chemistry and provide our considerations for maximizing impact when researching machine learning for chemistry.
View article: Bulky phosphine ligands promote palladium-catalysed protodeboronation
Bulky phosphine ligands promote palladium-catalysed protodeboronation Open
The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have pr…
View article: Efficient Evolutionary Search Over Chemical Space with Large Language Models
Efficient Evolutionary Search Over Chemical Space with Large Language Models Open
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objec…
View article: Delocalized, asynchronous, closed-loop discovery of organic laser emitters
Delocalized, asynchronous, closed-loop discovery of organic laser emitters Open
Contemporary materials discovery requires intricate sequences of synthesis, formulation, and characterization that often span multiple locations with specialized expertise or instrumentation. To accelerate these workflows, we present a clo…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters". Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv) Seed dataset of O…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Contemporary materials discovery requires intricate sequences of synthesis, formulation and characterization that often span multiple locations with specialized expertise or instrumentation. To accelerate these workflows, we present a clou…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters". Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv) Seed dataset of O…