Ola Engkvist
- Molecular De Novo Design through Deep Reinforcement Learning
2017/04/25 by Marcus Olivecrona, Thomas Blaschke, Olivecrona, Marcus +5 · 22 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning in Materials Science
- Randomized SMILES strings improve the quality of molecular generative models
2019/11/21 by Josep Arús‐Pous, Simon Johansson, Oleksii Prykhodko +5 · 1 voice · 5 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Bioinformatics and Genomic Networks #Computational Drug Discovery Methods #Gene expression and cancer classification
- Application of generative autoencoder in de novo molecular design
2017/11/21 by Thomas Blaschke, Blaschke, Thomas, Marcus Olivecrona +7 · 3 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Boltzmann priors for Implicit Transfer Operators
2024/10/14 by Juan Viguera Diez, Mathias Schreiner, Diez, Juan Viguera +5 · 1 voice · 7 citations
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph
- Industry-Scale Orchestrated Federated Learning for Drug Discovery
2022/10/17 by Martijn Oldenhof, Oldenhof, Martijn, Gergely Ács +88 · 3 citations
Computer Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- Publishing neural networks in drug discovery might compromise training data privacy
2024/10/22 by Fabian P. Krüger, Johan Östman, Lewis Mervin +2 · 2 voices · 1 citation
Computer Science · Materials Science · #Adversarial Robustness in Machine Learning #Computational Drug Discovery Methods #Machine Learning in Materials Science #cs.CR #cs.LG
- Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery
2025/09/11 by Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez +8 · 1 voice · 4 citations
Computer Science · Materials Science · Mathematics · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Statistical Methods in Clinical Trials
- Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models
2024/07/19 by Hannah Rosa Friesacher, Ola Engkvist, Friesacher, Hannah Rosa +7 · 1 citation
Computer Science · #Computational Drug Discovery Methods
- Exploring Modularity of Agentic Systems for Drug Discovery
2025/06/27 by Laura van Weesep, Samuel Genheden, van Weesep, Laura +5 · 1 citation
Computer Science · Decision Sciences · Materials Science · #Computation and Language (cs.CL) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Multiagent Systems (cs.MA) #Scientific Computing and Data Management
- Temporal Distribution Shift in Real-World Pharmaceutical Data: Implications for Uncertainty Quantification in QSAR Models
2025/02/06 by Hannah Rosa Friesacher, Emma Svensson, Friesacher, Hannah Rosa +9 · 1 citation
Chemistry · Computer Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Spectroscopy and Chemometric Analyses