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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Montes-Campos, Hadrián ; Carrete, Jesús ; Bichelmaier, Sebastian ; Varela, Luis M ; Madsen, Georg K H | A Differentiable Neural-Network Force Field for Ionic Liquids | Article Artikel  | 10-Jan-2022 |
| 2 | | Linert, Wolfgang ; Lukovits, István | Aromaticity of Carbon Nanotubes | Artikel Article | 2007 |
| 3 |  | Heid, Esther ; McGill, Charles J. ; Vermeire, Florence ; Green, William H | Characterizing uncertainty in machine learning for chemistry | Article Artikel   | 10-Jul-2023 |
| 4 | | Heid, Esther ; Greenman, Kevin P ; Chung, Yunsie ; Li, Shih-Cheng ; Graff, David E ; Vermeire, Florence ; Wu, Haoyang ; Green, William H ; McGill, Charles J | Chemprop: A Machine Learning Package for Chemical Property Prediction | Article Artikel | 26-Dec-2023 |
| 5 | | Haywood, Alexe L. ; Redshaw, Joseph ; Hanson-Heine, Magnus W. D. ; Taylor, Adam ; Brown, Alex ; Mason, Andrew M. ; Gärtner, Thomas ; Hirst, Jonathan D. | Kernel Methods for Predicting Yields of Chemical Reactions | Artikel Article | 2022 |
| 6 | | Kainrad, Thomas ; Hunold, Sascha ; Seidel, Thomas ; Langer, Thierry | LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources | Artikel Article | 2019 |
| 7 | | Dehmer, Matthias ; Varmuza, Kurt ; Borgert, Stephan ; Emmert-Streib, Frank | On Entropy-Based Molecular Descriptors : Statistical Analysis of Real and Synthetic Chemical Structures | Artikel Article | 2009 |
| 8 |  | Shavalieva, Gulnara ; Papadokonstantakis, Stavros ; Peters, Gregory | Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic Toxicity | Article Artikel | 12-Sep-2022 |
| 9 |  | Talmazan, Radu Alexandru ; Podewitz, Maren | PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent | Article Artikel | 11-Sep-2023 |
| 10 | | Siebert, David C. B. ; Wieder, Marcus ; Schlener, Lydia ; Scholze, Petra ; Boresch, Stefan ; Langer, Thierry ; Schnürch, Michael ; Mihovilovic, Marko D. ; Richter, Lars ; Ernst, Margot ; Ecker, Gerhard F. | SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site | Artikel Article | 2018 |
| 11 | | Heid, Esther Carina ; Schörghuber, Johannes ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Spatially Resolved Uncertainties for Machine Learning Potentials | Article Artikel | 26-Aug-2024 |
| 12 | | Phan, Tieu-Long ; González Laffitte, Marcos Emmanuel ; Weinbauer, Klaus ; Merkle, Daniel ; Andersen, Jakob Lykke ; Fagerberg, Rolf ; Gatter, Thomas ; Stadler, Peter F | SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis | Article Artikel | 2025 |
| 13 |  | Phan, Tieu-Long ; Weinbauer, Klaus ; González Laffitte, Marcos Emmanuel ; Pan, Yingjie ; Merkle, Daniel ; Andersen, Jakob ; Fagerberg, Rolf ; Flamm, Christoph ; Stadler, Peter F. | SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases | Article Artikel | 2025 |
| 14 | | Legrain, Fleur ; van Roekeghem, Ambroise ; Curtarolo, Stefano ; Carrete, Jesús ; Madsen, Georg K. H. ; Mingo, Natalio | Vibrational properties of metastable polymorph structures by machine learning | Artikel Article | 2018 |
