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Papers matching “molecular machine learning” 292

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Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height
2022 ChemRxiv preprint Materials Science Graphene research and applications Open access

Hao Gao, Valentina Belova, Francesco La Porta, Santiago Cingolani, Mie Andersen, Mehdi Saedi, +6 more

3

citations
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

3

citations
Simulating quadrupolar NMR dynamics in solid electrolyte Li 10 GeP 2 S 12
2026 The Journal of Chemical Physics article Engineering Advanced Battery Materials and Technologies Open access

Tabea Huss, Federico Civaia, S. Kocher, Karsten Reuter, Josef Granwehr, Christoph Scheurer

2

citations
Hexagonal Boron Nitride on Liquid and Single‐Crystal Copper: Operando X‐Ray and Atomistic Insights into Growth and Interfacial Structure
2026 Advanced Science article Materials Science Boron and Carbon Nanomaterials Research Open access

Nikoo Ghanadan, Valentina Rein, Hao Gao, Egor A. Bersenev, Thomas Sarrazin, Manmeet Kaur Sodhi, +12 more

1

citations
Real-Space Visualization of the Intrinsic Aging in n -type Mg 3 ( Sb , Bi ) 2 Thermoelectrics
2026 Physical Review X article Materials Science Advanced Thermoelectric Materials and Devices Open access

Anonymous, Nuo Qu, Sumayya, Yu-ke Zhu, Jianbo Zhu, Tinglu Song, +8 more

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Organic and Inorganic Chemical Reactions Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
SpecReBoot: models, data, and results
2026 Socio-Environmental Systems Modeling dataset Immunology and Microbiology Microbial Natural Products and Biosynthesis Open access

Laura Rosina Torres Ortega, Justin van der Hooft, Marnix H. Medema

0

citations
Simulating Quadrupolar NMR Dynamics in Solid Electrolyte Li10GeP2S12
2025 ChemRxiv preprint Engineering Advanced Battery Materials and Technologies Open access

Tabea Huss, Federico Civaia, S. Kocher, Karsten Reuter, Josef Granwehr, Christoph Scheurer

0

citations
Hexagonal Boron Nitride on Liquid and Single-Crystal Copper: Operando X-Ray and Atomistic Insights into Growth and Interfacial Structure
2026 ChemRxiv preprint Materials Science Boron and Carbon Nanomaterials Research Open access

Nikoo Ghanadan, Valentina Rein, Hao Gao, Egor Bersenev, Thomas Sarrazin, Manmeet Kaur Sodhi, +11 more

0

citations
SpecReBoot: models, data, and results
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Medicine Microbial Natural Products and Biosynthesis Open access

Laura Rosina Torres Ortega, Justin van der Hooft, Marnix H. Medema

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Organic and Inorganic Chemical Reactions Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
Artificial intelligence and radiomics in pediatric molecular imaging
2020 Methods article Medicine Radiomics and Machine Learning in Medical Imaging

Matthias W Wagner, Alexander Bilbily, Mohsen Beheshti, Amer Shammas, Reza Vali

22

citations
Growing connections: PlantConnectome maps molecular networks in Arabidopsis
2025 The Plant Cell article Biochemistry, Genetics and Molecular Biology Bioinformatics and Genomic Networks Open access

Jan Hübbers

0

citations
Banff Digital Pathology Working Group: Going digital in transplant pathology
2020 American Journal of Transplantation article Computer Science AI in cancer detection Open access

Alton B. Farris, Ishita Moghe, Simon Wu, Julien Hogan, Lynn D. Cornell, Mariam P. Alexander, +7 more

47

citations
PMIpred: a physics-informed web server for quantitative protein–membrane interaction prediction
2024 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

41

citations
PMIpred: A physics-informed web server for quantitative Protein-Membrane Interaction prediction
2023 bioRxiv (Cold Spring Harbor Laboratory) preprint 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

4

citations
Structural alterations as a predictor of depression – a 7-Tesla MRI-based multidimensional approach
2024 Molecular Psychiatry article Neuroscience Functional Brain Connectivity Studies Open access

Gereon Johannes Schnellbächer, Ravichandran Rajkumar, Tanja Veselinović, Shukti Ramkiran, Jana Hagen, Maria Collée, +2 more

4

citations
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint
2025 Journal of Cheminformatics article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access

Lucina-May Nollen, David Meijer, Maria Sorokina, Justin J. J. van der Hooft

6

citations
Is the Calibration Transfer of Multivariate Calibration Models between High- and Low-Field NMR Instruments Possible? A Case Study of Lignin Molecular Weight
2022 Analytical Chemistry article Chemistry Spectroscopy and Chemometric Analyses

Simon Lindner, René Burger, Douglas Neil Rutledge, Xuan Tung Do, Jessica Rumpf, Bernd W. K. Diehl, +2 more

22

citations
A Stereochemistry-Aware Circular Algorithm and Fingerprint for Resonance-Invariant Molecular Representation
2026 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation
2026 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
In silico drug discovery for a complex immunotherapeutic target - human c-Rel protein
2021 Biophysical Chemistry article Computer Science Computational Drug Discovery Methods

Austė Kanapeckaitė, Claudia Beaurivage, Ligita Jančorienė, Asta Mažeikienė

3

citations
Ontology pre-training improves prediction of molecular properties
2025 Zenodo (CERN European Organization for Nuclear Research) article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access

Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Janna Hastings

0

citations
Unbiased CSF Proteomics in Patients With Idiopathic Normal Pressure Hydrocephalus to Identify Molecular Signatures and Candidate Biomarkers
2025 Neurology article Medicine Cerebrospinal fluid and hydrocephalus Open access

Matthijs B. de Geus, Chao‐Yi Wu, Hiroko Hayama Dodge, Shannon N. Leslie, Weiwei Wang, TuKiet T. Lam, +6 more

10

citations
Identification of novel biomarkers, shared molecular signatures and immune cell infiltration in heart and kidney failure by transcriptomics
2024 Frontiers in Immunology article Biochemistry, Genetics and Molecular Biology Bioinformatics and Genomic Networks Open access cited by 1 patent

Xinlong Zhang, Fangyuan Ren, Xinyu Wu, Ze‐Mu Wang

9

citations