On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity.

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this calculation, the determination of force constants through first-principles calculations is critical for accurate LTC predictions. For material exploration, performing first-principles LTC calculations in a high-throughput manner is now expected, although it requires significant computational resources.

Structure search method for atomic clusters based on the dividing rectangles algorithm.

The Dividing Rectangles (DIRECT) algorithm is a deterministic optimization method to explore optimal solutions by repeatedly dividing a given hyperrectangle search space into subhyperrectangles. Herein, we propose a structure search method for atomic clusters based on the DIRECT algorithm in combination with a gradient-based local optimizer to enable an efficient structure search in high-dimensional search spaces. We use the Z-matrix representation for defining the hyperrectangle search space, in which the bond lengths, bond angles, and dihedral angles specify a cluster structure.

Tracing innovation pathways behind fisheries co-management in Vanuatu.

Co-management approaches have become a core part of coastal fisheries policy and planning practice in Vanuatu. With a long history of supporting community based fisheries management (CBFM), we trace its evolution in Vanuatu to understand how new structures and processes become adopted at scale. A theory of scaling for CBFM guides the analysis of regime shifts over time.

In vitro mannosidase activity of EDEM3 against asparagine-linked oligomannose-type glycans.

Oligomannose-type glycans on glycoproteins play an important role in the endoplasmic reticulum (ER)-protein quality control. Mannose trimming of the glycans triggers the ER-associated protein degradation pathway. In mammals, ER mannosyl-oligosaccharide 1,2-α-mannosidase 1 and three ER degradation -enhancing α-mannosidase-like proteins (EDEMs) are responsible for mannose trimming.