Papers matching “molecular machine learning” 157
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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Application of artificial neural networks for the prediction of interface mechanics: a study on grain boundary constitutive behavior2020 Advanced Modeling and Simulation in Engineering Sciences article Materials Science Microstructure and mechanical properties Open access
Mauricio Fernández, Shahed Rezaei, Jaber Rezaei Mianroodi, Felix Fritzen, Stefanie Reese
74citations -
Unveiling the interplay of electronic and phononic excitations in laser-induced oxygen activation on Ru(0001)2025 The Journal of Chemical Physics article Physics and Astronomy Laser-Matter Interactions and Applications Open access
X. S. Wang, Jia‐Min Wang, Paul Spiering, Liping Liu, Jörg Meyer, Jerry L. LaRue, +1 more
2citations -
PMIpred: a physics-informed web server for quantitative protein–membrane interaction prediction2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Machine Learning in Bioinformatics Open access
Niek van Hilten, Nino Verwei, Jeroen Methorst, Carsten Nase, Andrius Bernatavicius, Herre Jelger Risselada
41citations -
Ontology pre-training improves prediction of molecular properties2025 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Janna Hastings
0citations -
Prognostic Integrated Image-Based Immune and Molecular Profiling in Early-Stage Endometrial Cancer2020 Cancer Immunology Research article Medicine Endometrial and Cervical Cancer Treatments Open access
Nanda Horeweg, Marco de Bruyn, Remi A. Nout, Ellen Stelloo, Katarzyna Kedzierska, Alicia León‐Castillo, +13 more
93citations -
Characterization of Hormone Receptor and HER2 Status in Breast Cancer Using Mass Spectrometry Imaging2023 International Journal of Molecular Sciences article Chemistry Mass Spectrometry Techniques and Applications Open access cited by 1 patent
Juliana Pereira Lopes Gonçalves, Christine Bollwein, Aurelia Noske, Anne Jacob, Paul Jank, Sibylle Loibl, +13 more
14citations -
Identification of impactful imaging biomarker: Clinical applications for breast and prostate carcinoma2023 RöFo - Fortschritte auf dem Gebiet der Röntgenstrahlen und der bildgebenden Verfahren article Medicine Radiomics and Machine Learning in Medical Imaging Open access
Tobias Bäuerle, Matthias Dietzel, Katja Pinker, David Bonekamp, Kevin S. Zhang, Heinz‐Peter Schlemmer, +8 more
3citations -
Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities2024 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
3citations