Article

A Reactivity First Approach to Autonomous Discovery of New Chemistry

2021-04-08

Abstract excerpt

We present a robotic chemical discovery system capable of learning the generalized notion of reactivity using a neural network model that can abstract the reactivity from the identity of the reagents. The system is controlled using an algorithm that works in conjunction with this learned knowledge, the robot was able to autonomously explore a large number of potential reactions and assess the reactivity of mi...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: e9cc7e51-35f1-5142-b671-e338d8dd9fab
DOI: 10.26434/chemrxiv.12924968.v2

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

A Reactivity First Approach to Autonomous Discovery of New ChemistryDOI 10.26434/chemrxiv.12924968.v2Read

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent ReactionsSemantic proximity Read

Reproducing the Invention of a Named Reaction: Predicting Unseen Chemical Reactions via Zero-Shot LearningSemantic proximity Read

CascadeMAP: Autonomous Closed-loop Optimization of Enzyme Cascades via Microfluidics, Machine Learning and Agentic AISemantic proximity Read

Data-science driven autonomous process optimizationSemantic proximity Read

Learning protein function through autonomous experimental interactionSemantic proximity Read

Deep learning driving autonomous molecular reactions with single-bond selectivitySemantic proximity Read

Autonomous materials discovery through a tabula rasa active learning frameworkSemantic proximity Read

Data-Science Driven Autonomous Process OptimizationSemantic proximity Read

Explainable prediction of catalysing enzymes from reactions using multilayer perceptronsSemantic proximity Read

An Expert-Augmented Deep Learning Approach for Synthesis Route EvaluationSemantic proximity Read

Explainable prediction of catalysing enzymes from reactions using multilayer perceptronsSemantic proximity Read

Inferring Experimental Procedures from Text-Based Representations of Chemical ReactionsSemantic proximity Read