58 citations · 133 across the 7 of their papers we have counts for
7 papers
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Antonio Mirarchi, Raul P. Pelaez, Guillem Simeon +1
All-atom molecular simulations offer detailed insights into macromolecular phenomena, but their substantial computational cost hinders the exploration of complex biological process…
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
Guillem Simeon, Antonio Mirarchi, Raul P. Pelaez +2
Most state-of-the-art neural network potentials do not account for molecular attributes other than atomic numbers and positions, which limits its range of applicability by design.…
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P. Pelaez, Guillem Simeon, Raimondas Galvelis +6
Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents subs…
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials
Guillem Simeon, Gianni de Fabritiis
The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equ…
Geometric Deep Learning for the Assessment of Thrombosis Risk in the Left Atrial Appendage
Xabier Morales, Jordi Mill, Guillem Simeon +4
The assessment of left atrial appendage (LAA) thrombogenesis has experienced major advances with the adoption of patient-specific computational fluid dynamics (CFD) simulations. No…
Scalar-tensor extension of Natural Inflation
Guillem Simeon
We show that embedding Natural Inflation in a more general scalar-tensor theory, with non-minimal couplings to the Ricci scalar and the kinetic term, alleviates the current tension…
Natural Inflation with a periodic non-minimal coupling
Ricardo Z. Ferreira, Alessio Notari, Guillem Simeon
Natural inflation is an attractive model for primordial inflation, since the potential for the inflaton is of the pseudo Nambu-Goldstone form, , and so is…