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Samuel Genheden

astrazeneca

35H-index
154Paper Count
8.7KCitation Count
Published Papers 57
Publication Date
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Toward Lab-Ready AI Synthesis Plans with Protection Strategies and Route Scoring
errJournal of Chemical Information and Modeling
IF5.3
err2026-05-23
err0
PREAI
errAnnie M. Westerlund; Lukas M. Sigmund; Marco V. Mijangos; Christos Kannas; Samuel Genheden; Mikhail Kabeshov
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Synthesis Planning in Reaction Space: A Study on Success; Robustness and Diversity
errDigital Discovery
IF5.6
err2026-02-26
err0
errOAAI
errAlan Kai Hassen; Helen Lai; Samuel Genheden; Mike Preuss; Djork-Arné Clevert
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Democratising real-world drug discovery through agentic AI
errDrug Discovery Today
IF7.5
err2026-01-16
err0
errOAAI
errJiazhen He; Helen Lai; Lakshidaa Saigiridharan; Gian Marco Ghiandoni; Kinga Jenei; Umur Gokalp; Ajsa Nukovic; Ola Engkvist; Jon Paul Janet; Samuel Genheden
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RETROSYNFORMER: PLANNING MULTI-STEP CHEMICAL SYNTHESIS ROUTES VIA A DECISION TRANSFORMER
errDigital Discovery
IF5.6
err2025-11-19
err0
errOAAI
errEmma Granqvist; Rocío Mercado; Samuel Genheden
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From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning
errChem. Sci.
IF0
err2025-09-10
err0
errOAAI
errGökçe Geylan; Mikhail Kabeshov; Samuel Genheden; Christos Kannas; Thierry Kogej; Leonardo De Maria; Florian David; Ola Engkvist
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Measuring the efficiency of synthetic routes and transformations using vectors derived from similarity and complexity
errChem. Sci.
IF7.4
err2025-08-21
err0
errOAAI
errSamuel Genheden; Gareth P. Howell
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errSave
Human-guided synthesis planning via prompting
errChem. Sci.
IF7.4
err2025-08-13
err0
errOAAI
errAnnie M. Westerlund; Lakshidaa Saigiridharan; Samuel Genheden
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Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry
errMolecular Informatics
IF3.1
err2025-07-18
err0
errOAAI
errEmma Svensson; Emma Granqvist; Tomas Bastys; Christos Kannas; Mikhail Kabeshov; Samuel Genheden; Ola Engkvist; Thierry Kogej
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Investigations into the Efficiency of Computer-Aided Synthesis Planning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-31
err1
errOAAI
errHartog, Peter B. R.; Westerlund, Annie M.; Tetko, Igor V.; Genheden, Samuel
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A simple similarity metric for comparing synthetic routes
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err1
errOAAI
errGenheden, Samuel; Shields, Jason D.
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An Analysis of Published Synthetic Routes, Route Targets, and Reaction Types (2000-2020)
errORGANIC PROCESS RESEARCH & DEVELOPMENT
IF3.5
err2024-11-11
err1
PREAI
errGenheden, Samuel; Howell, Gareth P.
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Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-07-12
err0
PREAI
errWiest, Olaf; Bauer, Christoph; Helquist, Paul; Norrby, Per-Ola; Genheden, Samuel
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AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-05-23
err6
errOAAI
errSaigiridharan, Lakshidaa; Hassen, Alan Kai; Lai, Helen; Torren-Peraire, Paula; Engkvist, Ola; Genheden, Samuel
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Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-04-11
err6
PREAI
errWesterlund, Annie M.; Koki, Siva Manohar; Kancharla, Supriya; Tibo, Alessandro; Saigiridharan, Lakshidaa; Kabeshov, Mikhail; Mercado, Rocio; Genheden, Samuel
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Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-04-04
err5
errOAAI
errHartog, Peter B. R.; Krueger, Fabian; Genheden, Samuel; Tetko, Igor V.
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Models Matter: the impact of single-step retrosynthesis on synthesis planning
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err12
errOAAI
errTorren-Peraire, Paula; Hassen, Alan Kai; Genheden, Samuel; Verhoeven, Jonas; Clevert, Djork-Arne; Preuss, Mike; Tetko, Igor V.
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errSave
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-12-20
err13
PREAI
errVoinarovska, Varvara; Kabeshov, Mikhail; Dudenko, Dmytro; Genheden, Samuel; Tetko, Igor V.
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errSave
Negative Data in Data Sets for Machine Learning Training
errJOURNAL OF ORGANIC CHEMISTRY
IF3.6
err2023-04-26
err17
PREAI
errMaloney, Michael P.; Coley, Connor W.; Genheden, Samuel; Carson, Nessa; Helquist, Paul; Norrby, Per-Ola; Wiest, Olaf
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AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-03-24
err14
PREAI
errGenheden, Samuel; Norrby, Per-Ola; Engkvist, Ola
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Fast prediction of distances between synthetic routes with deep learning
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2022-01-21
err11
errOAAI
errGenheden, Samuel; Engkvist, Ola; Bjerrum, Esben
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Research Directions

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Co-authors
Cooperation Journals
U
Ulf Ryde
H-index: 76 · Papers: 378
J
Jean‐Louis Reymond
H-index: 76 · Papers: 738
C
Christopher A. Voigt
H-index: 74 · Papers: 346
L
Lisbeth Olsson
H-index: 70 · Papers: 486
P
Per‐Ola Norrby
H-index: 62 · Papers: 343
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