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Computer‐aided synthesis design: 40 years on
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Canonical Numbering and Constitutional Symmetry
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Organic Synthesis in the Age of Computers
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The Logic of Chemical Synthesis: Multistep Synthesis of Complex Carbogenic Molecules (Nobel Lecture)
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Computer‐Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry
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Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs
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meso Compounds: Stepchildren or Favored Children of Stereoselective Synthesis?
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Beyond Breaking the Mirror Plane: The Desymmetrization of Centrosymmetric Molecules as an Efficient Strategy for Asymmetric Synthesis
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Chiral Auxiliaries — Principles and Recent Applications
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Using the COSYMA System for the Discovery of Synthesis Strategies by Analogy
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Über die Ester und Äther des synthetischen Vitamins A
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Systematic synthesis design. 8. Generation of reaction sequences
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Evolution of the Concept of Synthesis Strategy in the COSYMA System: Introduction of the Synthesis Invariant
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Relative Configurations in Stereochemical Substructure Search
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The algebraic and graph theoretical completion of truncated reaction equations
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EROS A computer program for generating sequences of reactions
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Simulation and evaluation of chemical synthesis—SECS: An application of artificial intelligence techniques
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Artificial intelligence: A modern approach
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A logic for synthesis design
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Two-directional synthesis and its use in natural product synthesis
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Organic synthesis. The disconnection approach
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Total synthesis of natural products: The ‘Chiron’ approach
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Expert systems in synthesis planning: A user's view of the LHASA program
inferredcites →https://doi.org/10.1016/0300-9084(96)89514-9openalex-snapshot
The logic of chemical synthesis
inferredcites →https://doi.org/10.1016/0377-2217(85)90047-5openalex-snapshot
Heuristics: Intelligent search strategies for computer problem solving
inferredcites →https://doi.org/10.1016/s0003-2670(00)82062-0openalex-snapshot
Computer-assisted reaction prediction and synthesis design
inferredcites →https://doi.org/10.1016/s0003-2670(00)82066-8openalex-snapshot
The SYNGEN approach to synthesis design
inferredcites →https://doi.org/10.1016/s0003-2670(00)82071-1openalex-snapshot
Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction
inferredcites →https://doi.org/10.1016/s0040-4039(00)95255-9openalex-snapshot
Direct approach to the bakkanes: A synthesis of (±)-homogynolide-B
inferredcites →https://doi.org/10.1016/s1093-3263(00)00102-9openalex-snapshot
Construction of a generic reaction knowledge base by reaction data mining
inferredcites →https://doi.org/10.1021/ar00037a002openalex-snapshot
Two-directional chain synthesis and terminus differentiation
inferredcites →https://doi.org/10.1021/bk-1977-0061.ch005openalex-snapshot
SECS—Simulation and Evaluation of Chemical Synthesis: Strategy and Planning
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/c160040a013openalex-snapshot
Mathematical Basis of Ring-Finding Algorithms in CIDS
inferredcites →https://doi.org/10.1021/ci00001a017openalex-snapshot
The generation of reaction networks with RAIN. 1. The reaction generator
inferredcites →https://doi.org/10.1021/ci00002a005openalex-snapshot
Chemical Abstracts Service Chemical Registry System. 13. Enhanced handling of stereochemistry
inferredcites →https://doi.org/10.1021/ci00006a006openalex-snapshot
Automorphism and equivalence classes
inferredcites →https://doi.org/10.1021/ci00007a006openalex-snapshot
A program for the FORWARD generation of synthetic routes
inferredcites →https://doi.org/10.1021/ci00009a003openalex-snapshot
Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description
inferredcites →https://doi.org/10.1021/ci00009a004openalex-snapshot
Starting material oriented retrosynthetic analysis in the LHASA program. 2. Mapping the SM and target structures
inferredcites →https://doi.org/10.1021/ci00009a005openalex-snapshot
Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity
inferredcites →https://doi.org/10.1021/ci00010a020openalex-snapshot
Computer-assisted perception of similarity using the Chiron program: a powerful tool for the analysis and prediction of biogenetic patterns
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00017a001openalex-snapshot
Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry
inferredcites →https://doi.org/10.1021/ci00020a016openalex-snapshot
Efficient exact solution of the ring perception problem
inferredcites →https://doi.org/10.1021/ci00020a028openalex-snapshot
Computer-assisted synthetic analysis. Performance of tactical combinations of transforms
inferredcites →https://doi.org/10.1021/ci00030a010openalex-snapshot
Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers
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Artificial intelligence in organic synthesis. SST: starting material selection strategies. An application of superstructure search
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Review of ring perception algorithms for chemical graphs
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Theoretical aspects of ring perception and development of the extended set of smallest rings concept
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Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes
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Computer-assisted analysis and perception of stereochemical features in organic molecules using the CHIRON program
inferredcites →https://doi.org/10.1021/ci00068a023openalex-snapshot
Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning
inferredcites →https://doi.org/10.1021/ci00068a024openalex-snapshot
Computer-aided synthesis design at RISC-Linz: automatic extraction and use of reaction classes
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Counterexamples in Chemical Ring Perception
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The ROBIA Program for Predicting Organic Reactivity
inferredcites →https://doi.org/10.1021/ci60003a003openalex-snapshot
Use of Ring Assemblies in Ring Perception Algorithm
inferredcites →https://doi.org/10.1021/ci60010a014openalex-snapshot
Canonical Numbering and Constitutional Symmetry
inferredcites →https://doi.org/10.1021/ci60013a008openalex-snapshot
Hash Functions for Rapid Storage and Retrieval of Chemical Structures
inferredcites →https://doi.org/10.1021/ci60014a015openalex-snapshot
Erroneous Claims Concerning the Perception of Topological Symmetry
inferredcites →https://doi.org/10.1021/ci60017a012openalex-snapshot
On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry
inferredcites →https://doi.org/10.1021/ci60017a600openalex-snapshot
Letter to the Editor. Perception of Topological Symmetry
inferredcites →https://doi.org/10.1021/ci60018a012openalex-snapshot
The Chemical Abstracts Service Chemical Registry System. II. Augmented Connectivity Molecular Formula
inferredcites →https://doi.org/10.1021/ci60020a015openalex-snapshot
An Approach to the Assignment of Canonical Connection Tables and Topological Symmetry Perception
inferredcites →https://doi.org/10.1021/ci60022a007openalex-snapshot
Computer-Assisted Synthetic Analysis at Merck
inferredcites →https://doi.org/10.1021/ci60024a006openalex-snapshot
Computer-Assisted Synthetic Analysis. Long-Range Search Procedures for Antithetic Simplification of Complex Targets by Application of the Halolactonization Transform
inferredcites →https://doi.org/10.1021/ci800228yopenalex-snapshot
Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
inferredcites →https://doi.org/10.1021/ci900157kopenalex-snapshot
No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms
inferredcites →https://doi.org/10.1021/ci9501711openalex-snapshot
Detection of Constitutionally Equivalent Sites from a Connection Table
inferredcites →https://doi.org/10.1021/ci9600972openalex-snapshot
Long-Range Strategies in the LHASA Program: The Quinone Diels−Alder Transform
inferredcites →https://doi.org/10.1021/ci9700539openalex-snapshot
An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency
inferredcites →https://doi.org/10.1021/ci980147yopenalex-snapshot
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases
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Comment on “Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs”
inferredcites →https://doi.org/10.1021/cr040640aopenalex-snapshot
Enantioselective Enzymatic Desymmetrizations in Organic Synthesis
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Reaction classification and retrieval. A linkage between synthesis generation and reaction databases
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Computer-assisted synthetic analysis. Synthetic strategies based on appendages and the use of reconnective transforms
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Computer-assisted synthetic analysis. Generation of synthetic sequences involving sequential functional group interchanges
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Simulation and evaluation of chemical synthesis. Congestion: a conformation-dependent function of steric environment at a reaction center. Application with torsional terms to stereoselectivity of nucleophilic additions to ketones
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Systematic synthesis design. 6. Yield analysis and convergency
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Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics
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Techniques for perception by a computer of synthetically significant structural features in complex molecules
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Computer-assisted synthetic analysis for complex molecules. Methods and procedures for machine generation of synthetic intermediates
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Algorithm for machine perception of synthetically significant rings in complex cyclic organic structures
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Simulation and evaluation of chemical synthesis. Computer representation and manipulation of stereochemistry
inferredcites →https://doi.org/10.1021/ja00822a021openalex-snapshot
Stereochemically unique naming algorithm
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Computer-assisted synthetic analysis. Methods for machine generation of synthetic intermediates involving multistep look-ahead
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Systematic synthesis design. IV. Numerical codification of construction reactions
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General methods of synthetic analysis. Strategic bond disconnections for bridged polycyclic structures
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Ground States of Conjugated Molecules. II. Allowance for Molecular Geometry1a,b
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TOTAL SYNTHESIS OF d,l-LONGIFOLENE
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THE TOTAL SYNTHESIS OF CHLOROPHYLL
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Computer-assisted synthetic analysis. Performance of long-range strategies for stereoselective olefin synthesis
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Computer-assisted mechanistic evaluation of organic reactions. 1. Overview
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Computer-assisted synthetic analysis. Techniques for efficient long-range retrosynthetic searches applied to the Robinson annulation process
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ROBIA: A Reaction Prediction Program
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A formal total synthesis of (±)-homogynolide-B
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A two-directional synthesis of the C 58 –C 71 fragment of palytoxin
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Computer-assisted Synthesis
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Principles of artificial intelligence
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A Formal Basis for the Heuristic Determination of Minimum Cost Paths
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Computer-Assisted Design of Complex Organic Syntheses
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Empirical Explorations of SYNCHEM
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Computer-Assisted Analysis in Organic Synthesis
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An Efficient Cycle Vector Space Algorithm for Listing All Cycles of a Planar Graph
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A Mechanical Analysis of the Cyclic Structure of Undirected Linear Graphs
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A Cycle Generation Algorithm for Finite Undirected Linear Graphs
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An algorithm for finding a fundamental set of cycles of a graph
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General methods for the construction of complex molecules
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Synthesis design logic and the SYNGEN (synthesis generation) program
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Systematic synthesis design: the SYNGEN program
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On the Recognition of Composed Systems of Stereocenters in Molecular Graph Theory by Wreath Products
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Automatic retrosynthetic route planning using template-free models
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Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning
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Digitising chemical synthesis in automated and robotic flow
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Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning
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Predicting and analyzing organic reaction pathways by combining machine learning and reaction network approaches
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Machine learning of stability scores from kinetic data
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Computer support collaborative learning-retrosynthetic analysis model to improve students’ problem solving ability
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Graph transformation for enzymatic mechanisms
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Deep Learning Methods for Small Molecule Drug Discovery: A Survey
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A robotic platform for flow synthesis of organic compounds informed by AI planning
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Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method
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Substructure-based neural machine translation for retrosynthetic prediction
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From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
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Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
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CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions
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Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates
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$$\texttt {DiffER}$$: categorical diffusion ensembles for single-step chemical retrosynthesis
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From Theory to Experiment: Transformer-based Generation Enables Rapid Discovery of Novel Reactions
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Learning Stability Scores from Computationally Generated Kinetic Data
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Recommending Multiple Reaction Conditions UsingTwo-Stage Deep Neural Networks
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Improve retrosynthesis planning with a molecular editing language
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Substructure-based Neural Machine Translation for Retrosynthetic Prediction
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RetroPrime: A Chemistry-Inspired and Transformer-based Method for Retrosynthesis Predictions
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Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis
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Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis
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Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge
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Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge
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Automatic Retrosynthetic Pathway Planning Using Template-free Models
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Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks
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Modeling Organic Chemistry and Planning Organic Synthesis
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Organic chemistry synthesis problem as artificial intelligence planning
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Organic chemistry synthesis problem as artificial intelligence planning
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In Silico Design and Selection of CD44 Antagonists
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Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components
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Cheminformatics and artificial intelligence for accelerating agrochemical discovery
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Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development
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Storing the Wisdom: Chemical Concepts and Chemoinformatics
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Improving Chemical Reaction Prediction with Unlabeled Data
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A Review on Artificial Intelligence Enabled Design, Synthesis, and Process Optimization of Chemical Products for Industry 4.0
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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
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Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning
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Retrosynthesis with Attention-Based NMT Model and Chemical Analysis of the "Wrong" Predictions
inferred← citeshttps://doi.org/10.51167/acm00010openalex-snapshot
Engines of discovery: Computers in advanced synthesis planning and identification of drug candidates
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558849openalex-snapshot
Additional file 1 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558852openalex-snapshot
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
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558864openalex-snapshot
Additional file 6 of Substructure-based neural machine translation for retrosynthetic prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.13558867openalex-snapshot
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
inferred← citeshttps://doi.org/10.6084/m9.figshare.20887214openalex-snapshot
Additional file 1 of From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
inferred← citeshttps://doi.org/10.6084/m9.figshare.26699678openalex-snapshot
Additional file 1 of Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
inferred← citeshttps://doi.org/10.6084/m9.figshare.26699681openalex-snapshot
Additional file 2 of Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
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