Scoring functions are important components in molecular docking for structure-based drug discovery. Traditional scoring functions, generally empirical- or force field-based, are robust and have proven to be useful for identifying hits and lead optimizations. Although multiple highly accurate deep learning- or machine learning-based scoring functions have been developed, their direct applications for docking and screening are limited. We describe a novel strategy to develop a reliable protein–ligand scoring function by augmenting the traditional scoring function Vina score using a correction term (OnionNet-SFCT). The correction term is developed based on an AdaBoost random forest model, utilizing multiple layers of contacts formed between protein residues and ligand atoms. In addition to the Vina score, the model considerably enhances the AutoDock Vina prediction abilities for docking and screening tasks based on different benchmarks (such as cross-docking dataset, CASF-2016, DUD-E and DUD-AD). Furthermore, our model could be combined with multiple docking applications to increase pose selection accuracies and screening abilities, indicating its wide usage for structure-based drug discoveries. Furthermore, in a reverse practice, the combined scoring strategy successfully identified multiple known receptors of a plant hormone. To summarize, the results show that the combination of data-driven model (OnionNet-SFCT) and empirical scoring function (Vina score) is a good scoring strategy that could be useful for structure-based drug discoveries and potentially target fishing in future.

In optical remote sensing images, the presence of clouds affects the completeness of the ground observation and further affects the accuracy and efficiency of remote sensing applications. Especially in quantitative analysis, the impact of cloud cover on the reliability of analysis results cannot be ignored. Therefore, high-precision cloud detection is an important step in the preprocessing of optical remote sensing images. In the past decade, with the continuous progress of artificial intelligence, algorithms based on deep learning have become one of the main methods for cloud detection. The rapid development of deep learning technology, especially the introduction of self-attention Transformer models, has greatly improved the accuracy of cloud detection tasks while achieving efficient processing of large-scale remote sensing images. This review provides a comprehensive overview of cloud detection algorithms based on deep learning from the perspective of semantic segmentation, and elaborates on the research progress, advantages, and limitations of different categories in this field. In addition, this paper introduces the publicly available datasets and accuracy evaluation indicators for cloud detection, compares the accuracy of mainstream deep learning models in cloud detection, and briefly summarizes the subsequent processing steps of cloud shadow detection and removal. Finally, this paper analyzes the current challenges faced by existing deep learning-based cloud detection algorithms and the future development direction of the field.

Intrinsic solubility is a critical property in pharmaceutical industry that impacts in-vivo bioavailability of small molecule drugs. However, solubility prediction with Artificial Intelligence(AI) are facing insufficient data, poor data quality, and no unified measurements for AI and physics-based approaches. We collect 7 aqueous solubility datasets, and present a dataset curation workflow. Evaluating the curated data with two expanded deep learning methods, improved RMSE scores on all curated thermodynamic datasets are observed. We also compare expanded Chemprop enhanced with curated data and state-of-art physics-based approach using pearson and spearman correlation coefficients. A similar performance on pearson with 0.930 and spearman with 0.947 from expanded Chemprop is achieved. A steadily improved pearson and spearman values with increasing data points are also illustrated. Besides that, the computation advantage of AI models enables quick evaluation of a large set of molecules during the hit identification or lead optimization stages, which helps further decision making within the time cycle at drug discovery stage.

We present FastConv , a template-based code auto-generation open-source library that can automatically generate high-performance deep learning convolution kernels of arbitrary matrices/tensors shapes. FastConv is based on the Winograd algorithm, which is reportedly the highest performing algorithm for the time-consuming layers of convolutional neural networks. ARM CPUs cover a wide range of designs and specifications, from embedded devices to HPC-grade CPUs. The leads to the dilemma of how to consistently optimize Winograd-based convolution solvers for convolution layers of different shapes. FastConv addresses this problem by using templates to auto-generate multiple shapes of tuned kernels variants suitable for skinny tall matrices. As a performance portable library, FastConv transparently searches for the best combination of kernel shapes, cache tiles, scheduling of loop orders, packing strategies, access patterns, and online/offline computations. Auto-tuning is used to search the parameter configuration space for the best performance for a given target architecture and problem size. Results show 1.02x to 1.40x, 1.14x to 2.17x, and 1.22x and 2.48x speedup is achieved over NNPACK, ARM NN, and FeatherCNN on Kunpeng 920. Furthermore, performance portability experiments with various convolution shapes show that FastConv achieves 1.2x to 1.7x speedup and 2x to 22x speedup over NNPACK and ARM NN inference engine using Winograd on Kunpeng 920. CPU performance portability evaluation on VGG–16 show an average speedup over NNPACK of 1.42x, 1.21x, 1.26x, 1.37x, 2.26x, and 11.02x on Kunpeng 920, Snapdragon 835, 855, 888, Apple M1, and AWS Graviton2, respectively.

Iterative stencils are used widely across the spectrum of High Performance Computing (HPC) applications. Many efforts have been put into optimizing stencil GPU kernels, given the prevalence of GPU-accelerated supercomputers. To improve the data locality, temporal blocking is an optimization that combines a batch of time steps to process them together. Under the observation that GPUs are evolving to resemble CPUs in some aspects, we revisit temporal blocking optimizations for GPUs. We explore how temporal blocking schemes can be adapted to the new features in the recent Nvidia GPUs, including large scratchpad memory, hardware prefetching, and device-wide synchronization. We propose a novel temporal blocking method, EBISU, which champions low device occupancy to drive aggressive deep temporal blocking on large tiles that are executed tile-by-tile. We compare EBISU with state-of-the-art temporal blocking libraries: STENCILGEN and AN5D. We also compare with state-of-the-art stencil auto-tuning tools that are equipped with temporal blocking optimizations: ARTEMIS and DRSTENCIL. Over a wide range of stencil benchmarks, EBISU achieves speedups up to 2.53x and a geometric mean speedup of 1.49x over the best state-of-the-art performance in each stencil benchmark.