npj Computational Materials

Titel Veröffentlichungsdatum Sprache Zitate
Factorial design analytics on effects of material parameter uncertainties in multiphysics modeling of additive manufacturing2023/04/03English1
Nonequilibrium molecular dynamics for accelerated computation of ion–ion correlated conductivity beyond Nernst–Einstein limitation2023/04/06English1
From individual elements to macroscopic materials: in search of new superconductors via machine learning2023/05/02English1
Uncertainty driven active learning of coarse grained free energy models2024/01/08English
Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning2024/01/10English
Deep convolutional neural networks to restore single-shot electron microscopy images2024/01/09English
Efficient first-principles electronic transport approach to complex band structure materials: the case of n-type Mg3Sb22024/01/06English
Candidate ferroelectrics via ab initio high-throughput screening of polar materials2024/01/20English
No ground truth needed: unsupervised sinogram inpainting for nanoparticle electron tomography (UsiNet) to correct missing wedges2024/02/02English
Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals2024/01/24English
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs2023/05/26English
Automated mixing of maximally localized Wannier functions into target manifolds2023/10/31English
Mapping microstructure to shock-induced temperature fields using deep learning2023/09/30English
Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling2024/02/26English
Deep learning for three-dimensional segmentation of electron microscopy images of complex ceramic materials2024/03/05English
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients2024/03/04English
Group IV topological quantum alloy and the role of short-range order: the case of Ge-rich Ge1–xPbx2024/04/25English
The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix2023/12/16English
Perturbative solution of fermionic sign problem in quantum Monte Carlo computations2024/02/15English
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials2024/04/29English
Polycrystalline morphology and mechanical strength of nanotube fibers2022/01/27English
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning2023/02/16English
Inclusion of infrared dielectric screening in the GW method from polaron energies to charge mobilities2022/07/01English
Theory of non-Hermitian topological whispering gallery2022/11/18English
A machine learning method to quantitatively predict alpha phase morphology in additively manufactured Ti-6Al-4V2023/10/18English
Large sliding regulation in van der waals layered nonlinear optical ternary chalcogenides2023/09/22English
Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations2023/09/25English
Alloy synthesis and processing by semi-supervised text mining2023/10/06English
Creation of crystal structure reproducing X-ray diffraction pattern without using database2023/08/05English
Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation2023/05/29English