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Theoretical and Computational Chemistry

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Filipp Nikitin, Olexandr Isayev, Vadim Strijov

1,688

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Theoretical and Computational Chemistry

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,261

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Theoretical and Computational Chemistry

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,918

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Theoretical and Computational Chemistry

National Institutes of Health (NIH) Workshop on Reaction Informatics

Wendy Warr

2,207

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5

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Theoretical and Computational Chemistry

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

1,215

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1

Citations

Theoretical and Computational Chemistry

Unveiling CO2 reactivity with data-driven methods

Maike Eckhoff, Kerstin L. Bublitz, Jonny Proppe

153

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Theoretical and Computational Chemistry

Data augmentation in a triple transformer loop retrosynthesis model

Yves Grandjean, David Kreutter, Jean-Louis Reymond

352

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Materials Science

Vision intelligence assists microstructural optimization of Ag-Bi-I perovskite-inspired materials

Kshithij Mysore Nandishwara, Shuan Cheng, Pengjun Liu, Huimin Zhu, Xiaoyu Guo, Fabien C.-P. Massabuau, Robert L.Z. Hoye, Shijing Sun

166

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Analytical Chemistry

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

2,499

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Theoretical and Computational Chemistry

Rational Solid-State Synthesis Routes for Inorganic Materials

Muratahan Aykol, Joseph H. Montoya, Jens Strabo Hummelshøj

2,206

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11 results in synthesis planning in Keywords: synthesis planning

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

National Institutes of Health (NIH) Workshop on Reaction Informatics

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Unveiling CO2 reactivity with data-driven methods

Data augmentation in a triple transformer loop retrosynthesis model

Vision intelligence assists microstructural optimization of Ag-Bi-I perovskite-inspired materials

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Rational Solid-State Synthesis Routes for Inorganic Materials

11 results in Keywords: synthesis planning