Activity Cliff Prediction: Dataset and Benchmark

Activity cliffs (ACs), which are generally defined as pairs of structurally similar molecules that are active against the same bio-target but significantly different in the binding potency, are of great importance to drug discovery. Up to date, the AC prediction problem, i.e., to predict whether a pair of molecules exhibit the AC relationship, has not yet been fully explored. In this paper, we first introduce ACNet, a large-scale dataset for AC prediction. ACNet curates over 400K Matched Molecular Pairs (MMPs) against 190 targets, including over 20K MMP-cliffs and 380K non-AC MMPs, and provides five subsets for model development and evaluation. Then, we propose a baseline framework to benchmark the predictive performance of molecular representations encoded by deep neural networks for AC prediction, and 16 models are evaluated in experiments. Our experimental results show that deep learning models can achieve good performance when the models are trained on tasks with adequate amount of data, while the imbalanced, low-data and out-of-distribution features of the ACNet dataset still make it challenging for deep neural networks to cope with. In addition, the traditional ECFP method shows a natural advantage on MMP-cliff prediction, and outperforms other deep learning models on most of the data subsets. To the best of our knowledge, our work constructs the first large-scale dataset for AC prediction, which may stimulate the study of AC prediction models and prompt further breakthroughs in AI-aided drug discovery. The codes and dataset can be accessed by https://drugai.github.io/ACNet/

3D laser scanning for automated structural modeling and deviation monitoring of multi-section prefabricated cable domes

This paper presents a multi-member automatic structural modeling (MASM) method for high-thrust deviation monitoring of prefabricated cable domes. Point cloud data generated by three-dimensional (3D) laser scanning were segmented into structural modules to effectively reduce the method's computational complexity. A multimember central shrinkage algorithm was developed for skeleton-point recognition. Subsequently, skeleton members were detected with sequentially identified joints, and the structural model of the cable dome was built. The MASM method was validated with respect to its 1) accuracy, ensuring a satisfactory signal-to-noise ratio, and 2) efficiency, ensuring competitive runtime. The use case of the cable-dome deviation monitoring was studied in detail. The proposed MASM method systematically evaluates prefabricated cable domes with multi-section members. This study enables high-fidelity analysis using a structural digital twin for predicting future structural performance.<br/

MicroAST: Towards Super-Fast Ultra-Resolution Arbitrary Style Transfer

Arbitrary style transfer (AST) transfers arbitrary artistic styles onto content images. Despite the recent rapid progress, existing AST methods are either incapable or too slow to run at ultra-resolutions (e.g., 4K) with limited resources, which heavily hinders their further applications. In this paper, we tackle this dilemma by learning a straightforward and lightweight model, dubbed MicroAST. The key insight is to completely abandon the use of cumbersome pre-trained Deep Convolutional Neural Networks (e.g., VGG) at inference. Instead, we design two micro encoders (content and style encoders) and one micro decoder for style transfer. The content encoder aims at extracting the main structure of the content image. The style encoder, coupled with a modulator, encodes the style image into learnable dual-modulation signals that modulate both intermediate features and convolutional filters of the decoder, thus injecting more sophisticated and flexible style signals to guide the stylizations. In addition, to boost the ability of the style encoder to extract more distinct and representative style signals, we also introduce a new style signal contrastive loss in our model. Compared to the state of the art, our MicroAST not only produces visually superior results but also is 5-73 times smaller and 6-18 times faster, for the first time enabling super-fast (about 0.5 seconds) AST at 4K ultra-resolutions. Code is available at https://github.com/EndyWon/MicroAST.Comment: Accepted by AAAI 202

Uncertainty and Explainable Analysis of Machine Learning Model for Reconstruction of Sonic Slowness Logs

Logs are valuable information for oil and gas fields as they help to determine the lithology of the formations surrounding the borehole and the location and reserves of subsurface oil and gas reservoirs. However, important logs are often missing in horizontal or old wells, which poses a challenge in field applications. In this paper, we utilize data from the 2020 machine learning competition of the SPWLA, which aims to predict the missing compressional wave slowness and shear wave slowness logs using other logs in the same borehole. We employ the NGBoost algorithm to construct an Ensemble Learning model that can predicate the results as well as their uncertainty. Furthermore, we combine the SHAP method to investigate the interpretability of the machine learning model. We compare the performance of the NGBosst model with four other commonly used Ensemble Learning methods, including Random Forest, GBDT, XGBoost, LightGBM. The results show that the NGBoost model performs well in the testing set and can provide a probability distribution for the prediction results. In addition, the variance of the probability distribution of the predicted log can be used to justify the quality of the constructed log. Using the SHAP explainable machine learning model, we calculate the importance of each input log to the predicted results as well as the coupling relationship among input logs. Our findings reveal that the NGBoost model tends to provide greater slowness prediction results when the neutron porosity and gamma ray are large, which is consistent with the cognition of petrophysical models. Furthermore, the machine learning model can capture the influence of the changing borehole caliper on slowness, where the influence of borehole caliper on slowness is complex and not easy to establish a direct relationship. These findings are in line with the physical principle of borehole acoustics

Planning Model for Integrated Energy Supply System in Park Level Regions Under the Energy Internet

With the reduction of traditional fossil fuels and the increasing severity of environmental issues, it is of great significance to study energy system planning and optimization models that complement and integrate multiple energy utilization methods in the context of the energy internet for building an integrated energy supply system. Firstly, this article divides the planning indicators of the regional integrated energy supply system into four categories based on the goal of “two highs and three lows”; Secondly, analyze the three key issues of exergy efficiency, economy, and multi energy coupling in regional integrated energy planning; Finally, a multi-objective planning model for regional integrated energy systems that takes into account equipment capacity planning and operation scheduling optimization is proposed, with the optimization objectives of minimizing the annual value of full life cycle cost and maximizing efficiency, and a double-layer optimization structure is designed for efficient solution