Details
Title
Fabregat I De Aguilar-Amat, Raimon
Sciper ID
286057
Affiliated labs
LCMD
Publications
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?
Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers
Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
Metric learning for kernel ridge regression: assessment of molecular similarity
Quantum Chemistry Meets Machine Learning
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?
Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers
Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
Metric learning for kernel ridge regression: assessment of molecular similarity
Quantum Chemistry Meets Machine Learning
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**
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