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)

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)

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

Automatic Filtering and Substantiation of Drug Safety Signals. - Anna Bauer-Mehren; Erik M. van Mulligen; Paul Avillach; María del Carmen Carrascosa; Ricard García-Serna; Janet Piñero González; Bharat Singh; Pedro Lopes 002; José Luís Oliveira; Gayo Diallo; Ernst Ahlberg Helgee; Scott Boyer; et al. (PLoS Comput. Biol., 2012)

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)

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

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)

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)

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)

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)

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)

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)

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)

Machine Learning Strategies When Transitioning between Biological Assays. - Staffan Arvidsson McShane; Ernst Ahlberg; Tobias Noeske; Ola Spjuth (J. Chem. Inf. Model., 2021)

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

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

Data-driven federated learning in drug discovery with knowledge distillation. - Thierry Hanser; Ernst Ahlberg; Alexander Amberg; Lennart T. Anger; Chris Barber; Richard J. Brennan; Alessandro Brigo; Annie Delaunois; Susanne Glowienke; Nigel Greene; Laura Johnston; Daniel Kuhn; et al. (Nat. Mac. Intell., 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)