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Learning to Predict Chemical Reactions

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Chemoinformatics: A Textbook
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The Art of Writing Reasonable Organic Reaction Mechanisms
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Topics in Current Chemistry
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An algebraic model of constitutional chemistry as a basis for chemical computer programs
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Frontier Orbitals and Organic Chemical Reactions
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Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction
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Mining chemical structural information from the drug literature
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Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States
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Searching for Chemical Reaction Information
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Reaction prediction: the suggestions of the Beppe program
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SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database
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CASREACT: more than a million reactions
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A Graph-Based Toy Model of Chemistry
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One- to Four-Dimensional Kernels for Virtual Screening and the Prediction of Physical, Chemical, and Biological Properties
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Molecules in Silico: A Graph Description of Chemical Reactions
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Tunable Machine Vision-Based Strategy for Automated Annotation of Chemical Databases
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No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms
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Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis
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Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces
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Structure and mechanism in organic chemistry
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Synthesis Explorer: A Chemical Reaction Tutorial System for Organic Synthesis Design and Mechanism Prediction
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Study on the Reaction Mechanism and Kinetics of the Thermal Decomposition of Nitroethane
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Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl d -Glucosides under Basic Condition: Reasons for Higher Reactivity of β-Anomer
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A Unified Mechanistic View on the Morita−Baylis−Hillman Reaction: Computational and Experimental Investigations
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Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway
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ROBIA: A Reaction Prediction Program
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Support vector learning for ordinal regression
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A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
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Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations
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Comparison of methods for finding saddle points without knowledge of the final states
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Handbook of Graph Grammars and Computing by Graph Transformation
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Learning to rank using gradient descent
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Approximate Statistical Tests for Comparing Supervised Classification Learning Algorithms
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CAMEO: a program for the logical prediction of the products of organic reactions
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A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection
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Large Margin Rank Boundaries for Ordinal Regression

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Elucidation of complexity and prediction of interactions in microbial communities
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Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction
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Substructure-based Neural Machine Translation for Retrosynthetic Prediction
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Additional file 1 of Substructure-based neural machine translation for retrosynthetic prediction
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Additional file 2 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558855openalex-snapshot
Additional file 3 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558858openalex-snapshot
Additional file 4 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558861openalex-snapshot
Additional file 5 of Substructure-based neural machine translation for retrosynthetic prediction
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Additional file 6 of Substructure-based neural machine translation for retrosynthetic prediction
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Additional file 7 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558870openalex-snapshot
Additional file 8 of Substructure-based neural machine translation for retrosynthetic prediction
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On the use of Machine Learning modeling tools in chemical process and product engineering
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Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
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