Papers matching “molecular machine learning” 286
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Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning2023 Energy & Fuels article Chemical Engineering Advanced Combustion Engine Technologies Open access
Lorenz Fleitmann, Philipp Ackermann, Johannes Schilling, Johanna Kleinekorte, Jan G. Rittig, Florian vom Lehn, +6 more
25citations -
Deep End-To-End Learning on Molecular Graphs for Physico-Chemical Property Prediction using Graph Neural Networks : 8th - 9th July 2020 ; 3rd International Conference on Machine Learning an AI in (bio)Chemical Engineering2020 RWTH Publications (RWTH Aachen) conference-paper Computer Science Computational Drug Discovery Methods Open access
Jan G. Rittig, Artur M. Schweidtmann, Andrea Anna König, Manuel Dahmen, Martin Grohe, Alexander Mitsos
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Machine Learning-Driven Surface-Enhanced Raman Spectroscopy (SERS) Profiling of Low Molecular Weight Serum from Cervical Cancer Patients2026 Analytical Letters article Materials Science Gold and Silver Nanoparticles Synthesis and Applications
Shama Sehar, Maria Ghafoor, Muhammad Zeeshan Majeed, Haq Nawaz, Nosheen Rashid, Hafiza Elbadie Ahmed, +8 more
0citations -
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, +26 more
6citations -
Discovery of liquid crystalline polymers with high thermal conductivity using machine learning2025 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access
Hayato Maeda, Stephen Wu, Rika Marui, Erina Yoshida, Kan Hatakeyama‐Sato, Yuta Nabae, +13 more
16citations -
Molecular and morphological findings in a sample of oral surgery patients: What can we learn for multivariate concepts for age estimation?2021 Journal of Forensic Sciences article Arts and Humanities Forensic Anthropology and Bioarchaeology Studies Open access
Tatjana Siahaan, Alexandra Reckert, Simon Bodo Eickhoff, Barbara Elisabeth Koop, Tanju Gündüz, Petra Böhme, +4 more
5citations -
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride2024 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt, Rostislav Daniel, Paolo Nicolini, David Holec
1citations -
SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access
Zekun Lou, Alan M. Lewis, T. Bernhard, Lukas Seifert, Agustín Salcedo, Florian Kleemiss, +2 more
0citations -
Interpretation of the DOME Recommendations for Machine Learning in Proteomics and Metabolomics2022 Journal of Proteome Research article Chemistry Advanced Proteomics Techniques and Applications Open access
Magnus Palmblad, Sebastian Böcker, Sven Degroeve, Oliver Kohlbacher, Lukas Käll, William Stafford Noble, +1 more
16citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Computer Science Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
7citations