Mengyang Gu

Jianzhong Wu, Mengyang Gu

Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges remain in developing a comprehensive framework capable of handling a wide range of atomic compositions and thermodynamic conditions. This perspective discusses potential future developments in liquid-state theories leveraging on recent advancements of functional machine learning. By harnessing the strengths of theoretical analysis and machine learning techniques including surrogate models, dimension reduction and uncertainty quantification, we envision that liquid-state theories will gain significant improvements in accuracy, scalability and computational efficiency, enabling their broader applications across diverse materials and chemical systems.

Erika McPhillips, Hyeongseong Lee, Xiangyu Xie et al.

Weather conditions can drastically alter the state of crops and rangelands, and in turn, impact the incomes and food security of individuals worldwide. Satellite-based remote sensing offers an effective way to monitor vegetation and climate variables on regional and global scales. The annual peak Normalized Difference Vegetation Index (NDVI), derived from satellite observations, is closely associated with crop development, rangeland biomass, and vegetation growth. Although various machine learning methods have been developed to forecast NDVI over short time ranges, such as one-month-ahead predictions, long-term forecasting approaches, such as one-year-ahead predictions of vegetation conditions, are not yet available. To fill this gap, we develop a two-phase machine learning model to forecast the one-year-ahead peak NDVI over high-resolution grids, using the Four Corners region of the Southwestern United States as a testbed. In phase one, we identify informative climate attributes, including precipitation and maximum vapor pressure deficit, and develop the generalized parallel Gaussian process that captures the relationship between climate attributes and NDVI. In phase two, we forecast these climate attributes using historical data at least one year before the NDVI prediction month, which then serve as inputs to forecast the peak NDVI at each spatial grid. We developed open-source tools that outperform alternative methods for both gross NDVI and grid-based NDVI one-year forecasts, providing information that can help farmers and ranchers make actionable plans a year in advance.

Saejin Oh, Xinyi Fang, I-Hsin Lin et al.

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding previously unknown chemical relationships, machine learning (ML) approaches trained on experimental data can substantially accelerate the conventional design-build-test-learn process. This outlook article aims to help chemists understand and begin to adopt ML predictive models for a variety of laboratory tasks, including experimental design, synthesis optimization, and materials characterization. Furthermore, this article introduces how artificial intelligence (AI) agents based on large language models can help researchers acquire background knowledge in chemical or data science and accelerate various aspects of the discovery process. We present three case studies in distinct areas to illustrate how ML models and AI agents can be leveraged to reduce time-consuming experiments and manual data analysis. Finally, we highlight existing challenges that require continued synergistic effort from both experimental and computational communities to address.

Laura Baracaldo, Blythe King, Haoran Yan et al.

Cell boundary information is crucial for analyzing cell behaviors from time-lapse microscopy videos. Existing supervised cell segmentation tools, such as ImageJ, require tuning various parameters and rely on restrictive assumptions about the shape of the objects. While recent supervised segmentation tools based on convolutional neural networks enhance accuracy, they depend on high-quality labeled images, making them unsuitable for segmenting new types of objects not in the database. We developed a novel unsupervised cell segmentation algorithm based on fast Gaussian processes for noisy microscopy images without the need for parameter tuning or restrictive assumptions about the shape of the object. We derived robust thresholding criteria adaptive for heterogeneous images containing distinct brightness at different parts to separate objects from the background, and employed watershed segmentation to distinguish touching cell objects. Both simulated studies and real-data analysis of large microscopy images demonstrate the scalability and accuracy of our approach compared with the alternatives.