Stefan Doerr

According to our database, Stefan Doerr authored at least 12 papers between 2014 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data.

Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis

J. Chem. Inf. Model., 2024

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.

Raúl P. Peláez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter K. Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, Gianni De Fabritiis

CoRR, 2024

2023

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

J. Chem. Inf. Model., September, 2023

2022

PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks.

Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis

J. Chem. Inf. Model., 2022

Machine Learning Coarse-Grained Potentials of Protein Thermodynamics.

Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis

CoRR, 2022

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

CoRR, 2022

2020

TorchMD: A deep learning framework for molecular simulations.

Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noé, Toni Giorgino, Gianni De Fabritiis

CoRR, 2020

2019

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning.

Raimondas Galvelis, Stefan Doerr, João M. Damas, Matt J. Harvey, Gianni De Fabritiis

J. Chem. Inf. Model., 2019

2018

Assessment of Antarctic moss health from multi-sensor UAS imagery with Random Forest Modelling.

Francisco José Romero-Ramírez, Rafael M. Navarro-Cerrillo, M. Ángeles Varo-Martínez, Jose Luis Quero, Stefan Doerr, Rocío Hernández-Clemente

Int. J. Appl. Earth Obs. Geoinformation, 2018

2017

Dimensionality reduction methods for molecular simulations.

Stefan Doerr, Igor Ariz, Matthew J. Harvey, Gianni De Fabritiis

CoRR, 2017

DeepSite: protein-binding site predictor using 3D-convolutional neural networks.

José Jiménez, Stefan Doerr, Gerard Martínez-Rosell, Alexander S. Rose, Gianni De Fabritiis

Bioinform., 2017

2014

Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations.

Paola Bisignano, Stefan Doerr, Matt J. Harvey, Angelo D. Favia, Andrea Cavalli, Gianni De Fabritiis

J. Chem. Inf. Model., 2014