A brief introduction to chemical reaction optimization
From the start of a synthetic chemist's training, experiments are conducted based on recipes
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
Graph neural networks for materials science and chemistry
Abstract Machine learning plays an increasingly important role in many areas of chemistry
and materials science, being used to predict materials properties, accelerate simulations …
and materials science, being used to predict materials properties, accelerate simulations …
ChemCrow: Augmenting large-language models with chemistry tools
Over the last decades, excellent computational chemistry tools have been developed.
Integrating them into a single platform with enhanced accessibility could help reaching their …
Integrating them into a single platform with enhanced accessibility could help reaching their …
A field guide to flow chemistry for synthetic organic chemists
Flow chemistry has unlocked a world of possibilities for the synthetic community, but the idea
that it is a mysterious “black box” needs to go. In this review, we show that several of the …
that it is a mysterious “black box” needs to go. In this review, we show that several of the …
Knowledge-integrated machine learning for materials: lessons from gameplaying and robotics
As materials researchers increasingly embrace machine-learning (ML) methods, it is natural
to wonder what lessons can be learned from other fields undergoing similar developments …
to wonder what lessons can be learned from other fields undergoing similar developments …
Late-stage C–H functionalization offers new opportunities in drug discovery
L Guillemard, N Kaplaneris, L Ackermann… - Nature Reviews …, 2021 - nature.com
Over the past decade, the landscape of molecular synthesis has gained major impetus by
the introduction of late-stage functionalization (LSF) methodologies. C–H functionalization …
the introduction of late-stage functionalization (LSF) methodologies. C–H functionalization …
Depolymerization of plastics by means of electrified spatiotemporal heating
Depolymerization is a promising strategy for recycling waste plastic into constituent
monomers for subsequent repolymerization. However, many commodity plastics cannot be …
monomers for subsequent repolymerization. However, many commodity plastics cannot be …
Photons or electrons? A critical comparison of electrochemistry and photoredox catalysis for organic synthesis
NES Tay, D Lehnherr, T Rovis - Chemical reviews, 2021 - ACS Publications
Redox processes are at the heart of synthetic methods that rely on either electrochemistry or
photoredox catalysis, but how do electrochemistry and photoredox catalysis compare? Both …
photoredox catalysis, but how do electrochemistry and photoredox catalysis compare? Both …
Augmenting large language models with chemistry tools
Large language models (LLMs) have shown strong performance in tasks across domains
but struggle with chemistry-related problems. These models also lack access to external …
but struggle with chemistry-related problems. These models also lack access to external …
A review of molecular representation in the age of machine learning
DS Wigh, JM Goodman… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
Research in chemistry increasingly requires interdisciplinary work prompted by, among
other things, advances in computing, machine learning, and artificial intelligence. Everyone …
other things, advances in computing, machine learning, and artificial intelligence. Everyone …