Results 61 to 70 of about 6,576 (123)

Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis. [PDF]

ACS Catal
Loveday O, Kaźmierczak K, López N.
europepmc   +1 more source

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials. [PDF]

J Chem Theory Comput
Kim D, Wang X, Vargas S, Zhong P, King DS, Inizan TJ, Cheng B.   +6 more
europepmc   +1 more source

Reactive Machine Learning Interatomic Potentials for Chemistry and Materials Science. [PDF]

Chem Rev
Kim J, Cho H, Jeon H, Jung J, Han S.
europepmc   +1 more source

A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention. [PDF]

Nat Commun
Su Q, Zhu K, Gou Q, Zhang J, Hu R, Li Y, Wang Y, Zhang H, You Z, Jiang L, Kang Y, Wang J, Hsieh CY, Hou T.   +13 more
europepmc   +1 more source

Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data. [PDF]

Nat Commun
Yu D, Zhu Z, Leng F, Zhu Y.
europepmc   +1 more source

When Lie Groups Meet Hyperspectral Images: Equivariant Manifold Network for Few-Shot HSI Classification. [PDF]

Sensors (Basel)
Ban H, Feng J, Liu Z, Jiang Y, Wang Z, Liu J, Hu Y, Lin Y.   +7 more
europepmc   +1 more source

Resolving chemical-motif similarity with enhanced atomic structure representations for accurately predicting descriptors at metallic interfaces. [PDF]

Nat Commun
Cai C, Wang T.
europepmc   +1 more source

Data-Efficient Equivariant NNPs Enable DFT-Accurate Simulations and Implicit Solvation Free Energies. [PDF]

J Phys Chem B
Mutlu E, Kankinou SG, Tayfuroglu O, Kocak A.   +3 more
europepmc   +1 more source

Machine Learning Potentials for Inorganic and Hybrid Lead Halide Perovskites: From Phase Stability to Defects and Interfaces. [PDF]

ACS Appl Mater Interfaces
Bian T, Zhu W, Lei Q, Yin J.
europepmc   +1 more source

Equivariant geometric convolutions for dynamical systems on vector and tensor images. [PDF]

Philos Trans A Math Phys Eng Sci
Gregory WG, Hogg DW, Blum-Smith B, Arias MT, Wong KWK, Villar S.   +5 more
europepmc   +1 more source