Reaction Site Mapping of Xenobiotic Biotransformations. - Scott Boyer; Catrin Hasselgren Arnby; Lars Carlsson; James Smith 002; Viktor Stein; Robert C. Glen (J. Chem. Inf. Model., 2007)

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data. - Lars Carlsson; Ernst Ahlberg Helgee; Scott Boyer (J. Chem. Inf. Model., 2009)

A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data. - Ernst Ahlberg Helgee; Lars Carlsson; Scott Boyer (J. Chem. Inf. Model., 2009)

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse. - Lars Carlsson; Ola Spjuth; Samuel E. Adams; Robert C. Glen; Scott Boyer (BMC Bioinform., 2010)

Evaluation of Quantitative Structure-Activity Relationship Modeling Strategies: Local and Global Models. - Ernst Ahlberg Helgee; Lars Carlsson; Scott Boyer; Ulf Norinder (J. Chem. Inf. Model., 2010)

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment. - Jonna C. Stålring; Lars Carlsson; Pedro Almeida; Scott Boyer (J. Cheminformatics, 2011)

Integrated Decision Support for Assessing Chemical Liabilities. - Ola Spjuth; Martin Eklund; Ernst Ahlberg Helgee; Scott Boyer; Lars Carlsson (J. Chem. Inf. Model., 2011)

Application of Conformal Prediction in QSAR. - Martin Eklund; Ulf Norinder; Scott Boyer; Lars Carlsson (AIAI (2), 2012)

Bioclipse-R: integrating management and visualization of life science data with statistical analysis. - Ola Spjuth; Valentin Georgiev; Lars Carlsson; Jonathan Alvarsson; Arvid Berg; Egon L. Willighagen; Jarl E. S. Wikberg; Martin Eklund (Bioinform., 2013)

QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality. - David J. Wood; Lars Carlsson; Martin Eklund; Ulf Norinder; Jonna C. Stålring (J. Comput. Aided Mol. Des., 2013)

Stereo Signature Molecular Descriptor. - Pablo Carbonell; Lars Carlsson; Jean-Loup Faulon (J. Chem. Inf. Model., 2013)

Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms. - Hongming Chen 001; Lars Carlsson; Mats Eriksson; Péter L. Várkonyi; Ulf Norinder; Ingemar Nilsson (J. Chem. Inf. Model., 2013)

Localized Heuristic Inverse Quantitative Structure Activity Relationship with Bulk Descriptors Using Numerical Gradients. - Jonna C. Stålring; Pedro Almeida; Lars Carlsson; Ernst Ahlberg Helgee; Catrin Hasselgren Arnby; Scott Boyer (J. Chem. Inf. Model., 2013)

Aggregated Conformal Prediction. - Lars Carlsson; Martin Eklund; Ulf Norinder (AIAI (Workshops), 2014)

Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines. - Jonathan Alvarsson; Martin Eklund; Claes R. Andersson; Lars Carlsson; Ola Spjuth; Jarl E. S. Wikberg (J. Chem. Inf. Model., 2014)

Ligand-Based Target Prediction with Signature Fingerprints. - Jonathan Alvarsson; Martin Eklund; Ola Engkvist; Ola Spjuth; Lars Carlsson; Jarl E. S. Wikberg; Tobias Noeske (J. Chem. Inf. Model., 2014)

Choosing Feature Selection and Learning Algorithms in QSAR. - Martin Eklund; Ulf Norinder; Scott Boyer; Lars Carlsson (J. Chem. Inf. Model., 2014)

Beyond the Scope of Free-Wilson Analysis. 2 Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models? - Mats Eriksson; Hongming Chen; Lars Carlsson; J. Willem M. Nissink; John G. Cumming; Ingemar Nilsson (J. Chem. Inf. Model., 2014)

Computational Derivation of Structural Alerts from Large Toxicology Data Sets. - Ernst Ahlberg Helgee; Lars Carlsson; Scott Boyer (J. Chem. Inf. Model., 2014)

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination. - Ulf Norinder; Lars Carlsson; Scott Boyer; Martin Eklund (J. Chem. Inf. Model., 2014)

Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models. - Marko Toplak; Rok Mocnik; Matija Polajnar; Zoran Bosnic; Lars Carlsson; Catrin Hasselgren Arnby; Janez Demsar; Scott Boyer; Blaz Zupan; Jonna C. Stålring (J. Chem. Inf. Model., 2014)

Conformal Prediction in Spark: Large-Scale Machine Learning with Confidence. - Marco Capuccini; Lars Carlsson; Ulf Norinder; Ola Spjuth (BDC, 2015)

Interpretation of Conformal Prediction Classification Models. - Ernst Ahlberg; Ola Spjuth; Catrin Hasselgren; Lars Carlsson (SLDS, 2015)

Modifications to p-Values of Conformal Predictors. - Lars Carlsson; Ernst Ahlberg; Henrik Boström; Ulf Johansson; Henrik Linusson (SLDS, 2015)

Handling Small Calibration Sets in Mondrian Inductive Conformal Regressors. - Ulf Johansson; Ernst Ahlberg; Henrik Boström; Lars Carlsson; Henrik Linusson; Cecilia Sönströd (SLDS, 2015)

The application of conformal prediction to the drug discovery process. - Martin Eklund; Ulf Norinder; Scott Boyer; Lars Carlsson (Ann. Math. Artif. Intell., 2015)

Scaling Predictive Modeling in Drug Development with Cloud Computing. - Behrooz Torabi Moghadam; Jonathan Alvarsson; Marcus Holm; Martin Eklund; Lars Carlsson; Ola Spjuth (J. Chem. Inf. Model., 2015)

Using Conformal Prediction to Prioritize Compound Synthesis in Drug Discovery. - Ernst Ahlberg; Susanne Winiwarter; Henrik Boström; Henrik Linusson; Tuve Löfström; Ulf Norinder; Ulf Johansson; Ola Engkvist; Oscar Hammar; Claus Bendtsen; Lars Carlsson (COPA, 2017)

Prediction of Metabolic Transformations using Cross Venn-ABERS Predictors. - Staffan Arvidsson; Ola Spjuth; Lars Carlsson; Paolo Toccaceli (COPA, 2017)

Comparing Performance of Different Inductive and Transductive Conformal Predictors Relevant to Drug Discovery. - Lars Carlsson; Claus Bendtsen; Ernst Ahlberg (COPA, 2017)

Current application of conformal prediction in drug discovery - Two useful applications. - Ernst Ahlberg; Oscar Hammar; Claus Bendtsen; Lars Carlsson (Ann. Math. Artif. Intell., 2017)

Improving machine learning in early drug discovery. - Claus Bendtsen; Andrea Degasperi; Ernst Ahlberg; Lars Carlsson (Ann. Math. Artif. Intell., 2017)

ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. - Jiangming Sun; Nina Jeliazkova; Vladimir I. Chupakhin; José Felipe Golib Dzib; Ola Engkvist; Lars Carlsson; Jörg K. Wegner; Hugo Ceulemans; Ivan Georgiev; Vedrin Jeliazkov; Nikolay T. Kochev; Thomas J. Ashby; et al. (J. Cheminformatics, 2017)

Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. - Jiangming Sun; Nina Jeliazkova; Vladimir I. Chupakhin; José Felipe Golib Dzib; Ola Engkvist; Lars Carlsson; Jörg K. Wegner; Hugo Ceulemans; Ivan Georgiev; Vedrin Jeliazkov; Nikolay T. Kochev; Thomas J. Ashby; et al. (J. Cheminformatics, 2017)

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets. - Jiangming Sun; Lars Carlsson; Ernst Ahlberg; Ulf Norinder; Ola Engkvist; Hongming Chen 001 (J. Chem. Inf. Model., 2017)

Using Venn-Abers predictors to assess cardio-vascular risk. - Ernst Ahlberg; Rubén Buendía; Lars Carlsson (COPA, 2018)

Venn-Abers predictors for improved compound iterative screening in drug discovery. - Rubén Buendía; Ola Engkvist; Lars Carlsson; Thierry Kogej; Ernst Ahlberg (COPA, 2018)

Conformal prediction in learning under privileged information paradigm with applications in drug discovery. - Niharika Gauraha; Lars Carlsson; Ola Spjuth (COPA, 2018)

Aggregating Predictions on Multiple Non-disclosed Datasets using Conformal Prediction. - Ola Spjuth; Lars Carlsson; Niharika Gauraha (CoRR, 2018)

Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty. - Fredrik Svensson; Natália Aniceto; Ulf Norinder; Isidro Cortes-Ciriano; Ola Spjuth; Lars Carlsson; Andreas Bender 002 (J. Chem. Inf. Model., 2018)

ExCAPE-DB: An Integrated Large Scale Dataset Facilitating Big Data Analysis in Chemogenomics. - Jiangming Sun; Nina Jeliazkova; Vladimir I. Chupakhin; José Felipe Golib Dzib; Lars Carlsson; Jörg K. Wegner; Hugo Ceulemans; Ivan Georgiev; Vedrin Jeliazkov; Nikolay T. Kochev; Thomas J. Ashby; Hongming Chen 001 (BNAIC/BENELEARN, 2019)

Combining Prediction Intervals on Multi-Source Non-Disclosed Regression Datasets. - Ola Spjuth; Robin Carrión Brännström; Lars Carlsson; Niharika Gauraha (COPA, 2019)

Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors. - Rubén Buendía; Thierry Kogej; Ola Engkvist; Lars Carlsson; Henrik Linusson; Ulf Johansson; Paolo Toccaceli; Ernst Ahlberg (J. Chem. Inf. Model., 2019)

Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models. - Noé Sturm; Jiangming Sun; Yves Vandriessche; Andreas Mayr; Günter Klambauer; Lars Carlsson; Ola Engkvist; Hongming Chen 001 (J. Chem. Inf. Model., 2019)

Conformal and probabilistic prediction with applications: editorial. - Alexander Gammerman; Vladimir Vovk; Henrik Boström; Lars Carlsson (Mach. Learn., 2019)

Conformal calibrators. - Vladimir Vovk; Ivan Petej; Paolo Toccaceli; Alexander Gammerman; Ernst Ahlberg; Lars Carlsson (COPA, 2020)

Evaluating different approaches to calibrating conformal predictive systems. - Hugo Werner; Lars Carlsson; Ernst Ahlberg; Henrik Boström (COPA, 2020)

Preface. - Lars Carlsson; Zhiyuan Luo 001; Giovanni Cherubin; Khuong An Nguyen (COPA, 2021)

Retrain or not retrain: conformal test martingales for change-point detection. - Vladimir Vovk; Ivan Petej; Ilia Nouretdinov; Ernst Ahlberg; Lars Carlsson; Alex Gammerman (COPA, 2021)

Evaluation of updating strategies for conformal predictive systems in the presence of extreme events. - Hugo Werner; Lars Carlsson; Ernst Ahlberg; Henrik Boström (COPA, 2021)

High-dimensional near-optimal experiment design for drug discovery via Bayesian sparse sampling. - Hannes Eriksson; Christos Dimitrakakis; Lars Carlsson (CoRR, 2021)

Preface. - Ulf Johansson; Henrik Boström; Khuong An Nguyen; Zhiyuan Luo 001; Lars Carlsson (COPA, 2022)

Evaluation of conformal-based probabilistic forecasting methods for short-term wind speed forecasting. - Simon Althoff; Johan Hallberg Szabadváry; Jonathan Anderson; Lars Carlsson (COPA, 2023)

Testing Exchangeability between Real and Synthetic Data. - Helena Löfström; Lars Carlsson; Ernst Ahlberg (COPA, 2024)

Interactive remote electrical safety laboratory module in biomedical engineering education. - Neda Haj-Hosseini; Hanna Jonasson; Magnus Stridsman; Lars Carlsson (Educ. Inf. Technol., 2024)

CPSign: conformal prediction for cheminformatics modeling. - Staffan Arvidsson McShane; Ulf Norinder; Jonathan Alvarsson; Ernst Ahlberg; Lars Carlsson; Ola Spjuth (J. Cheminformatics, 2024)

Testing by Betting for Anomaly Detection in Rental E-Scooter GNSS Traces. - Marco Capuccini; Rahul Rajendra Pai; Lars Carlsson (COPA, 2025)

Preface. - Harris Papadopoulos; Khuong An Nguyen; Zhiyuan Luo 001; Tuwe Löfström; Lars Carlsson; Henrik Boström (COPA, 2025)

PersonaBOT: Bringing Customer Personas to Life with LLMs and RAG. - Muhammed Rizwan; Lars Carlsson; Mohammad Loni (CoRR, 2025)

Classification with Reject Option: Distribution-free Error Guarantees via Conformal Prediction. - Johan Hallberg Szabadváry; Tuwe Löfström; Ulf Johansson; Cecilia Sönströd; Ernst Ahlberg; Lars Carlsson (CoRR, 2025)