Crystals with Transformers on Graphs, for Prediction of Unconventional Crystal Material Properties and the Benchmark

The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or possess exotic physical properties, making them intriguing subjects for investigation. Therefore, to accurately predict the physical and chemical properties of crystals, it is crucial to consider long-range orders. While GNN excels at capturing the local environment of atoms in crystals, they often face challenges in effectively capturing longer-ranged interactions due to their limited depth. In this paper, we propose CrysToGraph ($\textbf{Crys}$tals with $\textbf{T}$ransformers $\textbf{o}$n $\textbf{Graph}$s), a novel transformer-based geometric graph network designed specifically for unconventional crystalline systems, and UnconvBench, a comprehensive benchmark to evaluate models' predictive performance on unconventional crystal materials such as defected crystals, low-dimension crystals and MOF. CrysToGraph effectively captures short-range interactions with transformer-based graph convolution blocks as well as long-range interactions with graph-wise transformer blocks. CrysToGraph proofs its effectiveness in modelling unconventional crystal materials in multiple tasks, and moreover, it outperforms most existing methods, achieving new state-of-the-art results on the benchmarks of both unconventional crystals and traditional crystals.

Investigation on data fusion of sun-induced chlorophyll fluorescence and reflectance for photosynthetic capacity of rice

Studying crop photosynthesis is crucial for improving yield, but current methods are labor-intensive. This research aims to enhance accuracy by combining leaf reflectance and sun-induced chlorophyll fluorescence (SIF) signals to estimate key photosynthetic traits in rice. The study analyzes 149 leaf samples from two rice cultivars, considering reflectance, SIF, chlorophyll, carotenoids, and CO2 response curves. After noise removal, SIF and reflectance spectra are used for data fusion at different levels (raw, feature, and decision). Competitive adaptive reweighted sampling (CARS) extracts features, and partial least squares regression (PLSR) builds regression models. Results indicate that using either reflectance or SIF alone provides modest estimations for photosynthetic traits. However, combining these data sources through measurement-level data fusion significantly improves accuracy, with mid-level and decision-level fusion also showing positive outcomes. In particular, decision-level fusion enhances predictive capabilities, suggesting the potential for efficient crop phenotyping. Overall, sun-induced chlorophyll fluorescence spectra effectively predict rice's photosynthetic capacity, and data fusion methods contribute to increased accuracy, paving the way for high-throughput crop phenotyping.