Results 71 to 80 of about 6,576 (123)

Evidential deep learning for interatomic potentials. [PDF]

Nat Commun
Xu H, Cui T, Tang C, Ma J, Zhou D, Li Y, Gao X, Gong X, Ouyang W, Zhang S, Su M.   +10 more
europepmc   +1 more source

Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction. [PDF]

Nat Commun
Schwade M, Zhang S, Vonhoff F, Delgado FP, Egger DA.   +4 more
europepmc   +1 more source

A foundation machine learning potential with polarizable long-range interactions for materials modelling. [PDF]

Nat Commun
Gao R, Yam C, Mao J, Chen S, Chen G, Hu Z.   +5 more
europepmc   +1 more source

Equivariant learning leveraging geometric invariances in 3D molecular conformers for accurate prediction of quantum chemical properties. [PDF]

Sci Rep
Sun J, Cao Y, Hu H, Qi B.
europepmc   +1 more source

Quantum mechanics in drug design: Progress, challenges, and future frontiers. [PDF]

Commun Integr Biol
Niazi SK.
europepmc   +1 more source

Symmetry, gauge freedoms, and the interpretability of sequence-function relationships. [PDF]

Phys Rev Res
Posfai A, McCandlish DM, Kinney JB.
europepmc   +1 more source

Equivariant valuations on convex functions. [PDF]

Calc Var Partial Differ Equ
Hofstätter GC, Knoerr J.
europepmc   +1 more source

Applications and Advances of Machine Learning in the Development of Solid-State Electrolytes for Lithium-Ion Batteries. [PDF]

ACS Omega
Gao T, Wu Y.
europepmc   +1 more source

Symplectic Structures on the Space of Space Curves. [PDF]

J Nonlinear Sci
Bauer M, Ishida S, Michor PW.
europepmc   +1 more source

Representing Born effective charges with equivariant graph convolutional neural networks. [PDF]

Sci Rep
Kutana A, Shimizu K, Watanabe S, Asahi R.   +3 more
europepmc   +1 more source