Stefan Doerr

Publication Activity (10 Years)

Years Active: 2014-2024
Publications (10 Years): 11

Top Topics

Dimensionality Reduction Methods

Protein Folding

Machine Learning

Top Venues

J. Chem. Inf. Model.

Int. J. Appl. Earth Obs. Geoinformation

Publications

Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. J. Chem. Inf. Model. 64 (3) (2024)
Raúl P. Peláez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter K. Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. CoRR (2024)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63 (18) (2023)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. CoRR (2022)
Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. J. Chem. Inf. Model. 62 (2) (2022)
Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics. CoRR (2022)
Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noé, Toni Giorgino, Gianni De Fabritiis
TorchMD: A deep learning framework for molecular simulations. CoRR (2020)
Raimondas Galvelis, Stefan Doerr, João M. Damas, Matt J. Harvey, Gianni De Fabritiis
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. J. Chem. Inf. Model. 59 (8) (2019)
Francisco J. Romero Ramírez, Rafael M. Navarro-Cerrillo, M. Ángeles Varo-Martínez, Jose Luis Quero, Stefan Doerr, Rocío Hernández-Clemente
Assessment of Antarctic moss health from multi-sensor UAS imagery with Random Forest Modelling. Int. J. Appl. Earth Obs. Geoinformation 68 (2018)
Stefan Doerr, Igor Ariz, Matthew J. Harvey, Gianni De Fabritiis
Dimensionality reduction methods for molecular simulations. CoRR (2017)
José Jiménez, Stefan Doerr, Gerard Martínez-Rosell, Alexander S. Rose, Gianni De Fabritiis
DeepSite: protein-binding site predictor using 3D-convolutional neural networks. Bioinform. 33 (19) (2017)
Paola Bisignano, Stefan Doerr, Matt J. Harvey, Angelo D. Favia, Andrea Cavalli, Gianni De Fabritiis
Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations. J. Chem. Inf. Model. 54 (2) (2014)