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Papers matching “molecular machine learning” 290

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Data-driven surgical decision-making – the prediction of resectability in patients with glioblastoma using machine learning
2021 Brain and Spine article Medicine Glioma Diagnosis and Treatment Open access

Julius M. Kernbach, Georg Neuloh, Jonas Ort, Karlijn Hakvoort, Lasse Dührsen, Franz Lennard Ricklefs, +3 more

0

citations
Gold Nanoparticle-Assisted Surface-Enhanced Raman Spectroscopy (SERS) with Machine Learning Tools for the Early Screening of Blood Serum for Tongue Cancer
2026 Analytical Letters article Materials Science Gold and Silver Nanoparticles Synthesis and Applications

Areej, Haq Nawaz, Muhammad Irfan Majeed, Nosheen Rashid, Hafiza Elbadie Ahmed, Kinza Khan, +9 more

0

citations
Single-cell analyses and machine learning define hematopoietic progenitor and HSC-like cells derived from human PSCs
2020 Blood article Medicine Hematopoietic Stem Cell Transplantation Open access

Patrick S. Stumpf, Prakash Ramachandran, Sara Tamagno, Ann C. Babtie, Martha Lopez‐Yrigoyen, A. Helen Taylor, +8 more

71

citations
Next-generation phenotyping integrated in a national framework for patients with ultra-rare disorders improves genetic diagnostics and yields new molecular findings
2023 medRxiv preprint Biochemistry, Genetics and Molecular Biology Genomics and Rare Diseases Open access

Axel Schmidt, Magdalena Danyel, Kathrin Grundmann, Theresa Brunet, Hannah Klinkhammer, Tzung‐Chien Hsieh, +94 more

15

citations
Multispectral Imaging to define morpho-molecular classes of human HCC
2020 Zeitschrift für Gastroenterologie conference-paper Medicine Hepatocellular Carcinoma Treatment and Prognosis

Thomas Ritz, Jana Baues, Oliver Krenkel, Peter Schirmacher, Thomas Longerich

0

citations
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition
2024 ACS Nano article Materials Science Graphene research and applications Open access

Valentina Rein, Hao Gao, Hendrik H. Heenen, Wissal Sghaier, Anastasios C. Manikas, Christos Tsakonas, +8 more

15

citations
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials
2026 Jyväskylä University Digital Archive (University of Jyväskylä) article Materials Science Machine Learning in Materials Science Open access

G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, Gautam G. Sai, +3 more

0

citations
Rapid Molecular Assessment of Kidney Allograft Rejection Using the Biopsy Transport Medium
2026 medRxiv preprint Medicine Renal Transplantation Outcomes and Treatments Open access

Ziyang Li, Nienke Kalverboer, Danny van der Helm, Giulia Callegaro, Bob van de Water, Soufian Meziyerh, +3 more

0

citations
Atomic-scale insights into interfacial thermal transport in AlN/Al₂O₃ Heterostructures via deep potential molecular dynamics
2026 Surfaces and Interfaces article Materials Science Thermal properties of materials

Jiading Bao, Haiyu Wang, Zhuoshi Liu, Zhonghao Zheng, Heping Cui, Xianping Chen, +1 more

1

citations
Tabular foundation models for in-context prediction of molecular properties
2026 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Karim Ben Hicham, Jan G. Rittig, Martin Grohe, Alexander Mitsos

0

citations
Exploring chemistry and catalysis by biasing skewed distributions via deep learning
2026 Nature Communications article Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

4

citations
Automation of data analysis in molecular cancer imaging and its potential impact on future clinical practice
2020 Methods article Medicine Radiomics and Machine Learning in Medical Imaging

Benjamin Theek, Zuzanna Magnuska, Felix Gremse, Horst Karl Hahn, Volkmar Schulz, Fabian M. Kiessling

12

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

1

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

0

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

0

citations
Classification of major depressive disorder using vertex-wise brain sulcal depth, curvature, and thickness with a deep and a shallow learning model
2025 Molecular Psychiatry article Medicine Treatment of Major Depression Open access

Roberto Goya‐Maldonado, Tracy Erwin-Grabner, Ling‐Li Zeng, Christopher R. K. Ching, André Alemán, Alyssa R. Amod, +81 more

6

citations
DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen

1

citations
Artificial Intelligence and Radiomics in Molecular Oncology Imaging
2026 Recent results in cancer research/Recent Results in Cancer Research book-chapter Medicine Radiomics and Machine Learning in Medical Imaging

Daniel Truhn, Sven Nebelung

1

citations
Unsupervised protein embeddings outperform hand-crafted sequence and structure features at predicting molecular function
2020 Bioinformatics article Biochemistry, Genetics and Molecular Biology Machine Learning in Bioinformatics Open access cited by 2 patents

Amelia Villegas-Morcillo, Stavros Makrodimitris, Roeland C. H. J. van Ham, Angel Manuel Gomez, Marcel J. T. Reinders

137

citations
Graph Neural Networks for the Prediction of Molecular Structure–Property Relationships
2023 Royal Society of Chemistry eBooks book-chapter Computer Science Computational Drug Discovery Methods

Jan G. Rittig, Qinghe Gao, Manuel Dahmen, Alexander Mitsos, Artur M. Schweidtmann

29

citations
Graph neural networks for the prediction of molecular structure-property relationships
2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Jan G. Rittig, Qinghe Gao, Manuel Dahmen, Alexander Mitsos, Artur M. Schweidtmann

2

citations
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
2025 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Liwei Zhang, Patrizia Mazzeo, Michele Nottoli, Edoardo Cignoni, Lorenzo Cupellini, Benjamin Stamm

1

citations
A symmetry-preserving and transferable representation for learning the Kohn–Sham density matrix
2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Liwei Zhang, Patrizia Mazzeo, Michele Nottoli, Edoardo Cignoni, Lorenzo Cupellini, Benjamin Stamm

1

citations
Deep learning of causal structures in high dimensions under data limitations
2023 Nature Machine Intelligence article Computer Science Bayesian Modeling and Causal Inference Open access

Kai Lagemann, Christian Lagemann, Bernd Taschler, Sach Mukherjee

65

citations
A Systematic Evaluation of Molecular Mixture Behavior Prediction
2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Roel J. Leenhouts, Nathan K. Morgan, William H. Green, Jan G. Rittig, Florence H. Vermeire

0

citations