AIMC Topic: Chemistry Techniques, Synthetic

Clear Filters Showing 21 to 30 of 39 articles

Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks.

Journal of chemical information and modeling Jan 28, 2020
Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated, unsupervised method ...
Neural Networks, Computer Information Storage and Retrieval Chemistry Techniques, Synthetic Language Natural Language Processing
View on PubMed DOI

Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks.

Journal of chemical information and modeling Dec 24, 2019
Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes; however, at present, it is cumbersome and cannot pro...
Neural Networks, Computer Datasets as Topic Chemistry Techniques, Synthetic
View on PubMed DOI

Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks.

Journal of chemical information and modeling Dec 9, 2019
Recently, many research groups have been addressing data-driven approaches for (retro)synthetic reaction prediction and retrosynthetic analysis. Although the performances of the data-driven approach have progressed because of recent advances of machi...
Computer Graphics Neural Networks, Computer Chemistry Techniques, Synthetic
View on PubMed DOI

Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis.

Nature Sep 11, 2019
Most chemical experiments are planned by human scientists and therefore are subject to a variety of human cognitive biases, heuristics and social influences. These anthropogenic chemical reaction data are widely used to train machine-learning models ...
Humans Laboratory Personnel Bias Chemistry Techniques, Synthetic Machine Learning
View on PubMed DOI

Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst.

Journal of chemical information and modeling Aug 19, 2019
Reaction databases provide a great deal of useful information to assist planning of experiments but do not provide any interpretation or chemical concepts to accompany this information. In this work, reactions are labeled with experimental conditions...
Catalysis Models, Chemical Machine Learning Cycloaddition Reaction Solvents Chemistry Techniques, Synthetic Humans
View on PubMed DOI

Reinvestigation of a robotically revealed reaction.

Nature Jun 26, 2019
Robotics Chemistry Techniques, Synthetic Machine Learning
View on PubMed DOI

Deep Learning in Chemistry.

Journal of chemical information and modeling Jun 13, 2019
Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns represented in t...
Cheminformatics Humans Neural Networks, Computer Quantitative Structure-Activity Relationship Deep Learning Drug Design Chemistry Techniques, Synthetic Chemical Phenomena Drug Discovery
View on PubMed DOI

The digitization of organic synthesis.

Nature Jun 12, 2019
Organic chemistry has largely been conducted in an ad hoc manner by academic laboratories that are funded by grants directed towards the investigation of specific goals or hypotheses. Although modern synthetic methods can provide access to molecules ...
Open Access Publishing Decision Making, Computer-Assisted Halogenation Diterpenes Chemistry Techniques, Synthetic Chemistry, Pharmaceutical Machine Learning Diffusion of Innovation Information Dissemination
View on PubMed DOI

Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification.

Journal of chemical information and modeling Feb 1, 2019
Chemical synthesis planning is a key aspect in many fields of chemistry, especially drug discovery. Recent implementations of machine learning and artificial intelligence techniques for retrosynthetic analysis have shown great potential to improve co...
Deep Learning United States Drug Discovery Chemistry Techniques, Synthetic Databases, Pharmaceutical Cheminformatics Patents as Topic
View on PubMed DOI

The convergence of artificial intelligence and chemistry for improved drug discovery.

Future medicinal chemistry Nov 30, 2018
Drug Design Drug Discovery Pharmaceutical Preparations Humans Artificial Intelligence Chemistry Techniques, Synthetic Computer-Aided Design
View on PubMed DOI
Popular Topics
Recent Journals