More recently, I have been using #MachineLearning tools to develop #InteratomicPotentials:
doi.org/10.1103/Phys...
This work developed an MLIP for the prototypical austenitic #StainlessSteel, Fe-Cr-Ni. Potentials such as this will help to accelerate future simulations 🚀
doi.org/10.1103/Phys...
This work developed an MLIP for the prototypical austenitic #StainlessSteel, Fe-Cr-Ni. Potentials such as this will help to accelerate future simulations 🚀
Collinear-spin machine learned interatomic potential for ${\mathrm{Fe}}_{7}{\mathrm{Cr}}_{2}\mathrm{Ni}$ alloy
We have developed a machine learned interatomic potential for the prototypical austenitic steel ${\mathrm{Fe}}_{7}{\mathrm{Cr}}_{2}\mathrm{Ni}$, using the Gaussian approximation potential (GAP) framew...
doi.org
January 3, 2025 at 10:02 AM
More recently, I have been using #MachineLearning tools to develop #InteratomicPotentials:
doi.org/10.1103/Phys...
This work developed an MLIP for the prototypical austenitic #StainlessSteel, Fe-Cr-Ni. Potentials such as this will help to accelerate future simulations 🚀
doi.org/10.1103/Phys...
This work developed an MLIP for the prototypical austenitic #StainlessSteel, Fe-Cr-Ni. Potentials such as this will help to accelerate future simulations 🚀
Join us today at #NeurIPS2024 for our poster presentation:
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
🗓️ When: Wed, Dec 11, 11 a.m. – 2 p.m. PST
📍 Where: East Exhibit Hall A-C, Poster #4107
#MachineLearning #InteratomicPotentials #Equivariance #GraphNeuralNetworks
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
🗓️ When: Wed, Dec 11, 11 a.m. – 2 p.m. PST
📍 Where: East Exhibit Hall A-C, Poster #4107
#MachineLearning #InteratomicPotentials #Equivariance #GraphNeuralNetworks
📣 Can we go beyond state-of-the-art message-passing models based on spherical tensors such as #MACE and #NequIP?
Our #NeurIPS2024 paper explores higher-rank irreducible Cartesian tensors to design equivariant #MLIPs.
Paper: arxiv.org/abs/2405.14253
Code: github.com/nec-research...
Our #NeurIPS2024 paper explores higher-rank irreducible Cartesian tensors to design equivariant #MLIPs.
Paper: arxiv.org/abs/2405.14253
Code: github.com/nec-research...
December 11, 2024 at 3:38 PM
Join us today at #NeurIPS2024 for our poster presentation:
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
🗓️ When: Wed, Dec 11, 11 a.m. – 2 p.m. PST
📍 Where: East Exhibit Hall A-C, Poster #4107
#MachineLearning #InteratomicPotentials #Equivariance #GraphNeuralNetworks
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
🗓️ When: Wed, Dec 11, 11 a.m. – 2 p.m. PST
📍 Where: East Exhibit Hall A-C, Poster #4107
#MachineLearning #InteratomicPotentials #Equivariance #GraphNeuralNetworks