A brief introduction to chemical reaction optimization

CJ Taylor, A Pomberger, KC Felton, R Grainger… - Chemical …, 2023 - ACS Publications
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 …

Graph neural networks for materials science and chemistry

P Reiser, M Neubert, A Eberhard, L Torresi… - Communications …, 2022 - nature.com
Abstract Machine learning plays an increasingly important role in many areas of chemistry
and materials science, being used to predict materials properties, accelerate simulations …

ChemCrow: Augmenting large-language models with chemistry tools

AM Bran, S Cox, O Schilter, C Baldassari… - arXiv preprint arXiv …, 2023 - arxiv.org
Over the last decades, excellent computational chemistry tools have been developed.
Integrating them into a single platform with enhanced accessibility could help reaching their …

A field guide to flow chemistry for synthetic organic chemists

L Capaldo, Z Wen, T Noël - Chemical science, 2023 - pubs.rsc.org
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 …

Knowledge-integrated machine learning for materials: lessons from gameplaying and robotics

K Hippalgaonkar, Q Li, X Wang, JW Fisher III… - Nature Reviews …, 2023 - nature.com
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 …

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 …

Depolymerization of plastics by means of electrified spatiotemporal heating

Q Dong, AD Lele, X Zhao, S Li, S Cheng, Y Wang… - Nature, 2023 - nature.com
Depolymerization is a promising strategy for recycling waste plastic into constituent
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 …

Augmenting large language models with chemistry tools

A M. Bran, S Cox, O Schilter, C Baldassari… - Nature Machine …, 2024 - nature.com
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 …

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 …