A new predrilling reservoir permeability prediction model and its application

High-precision permeability prediction is of great significance to tight sandstone reservoirs. However, while considerable progress has recently been made in the machine learning based prediction of reservoir permeability, the generalization of this approach is limited by weak interpretability. Hence, an interpretable XGBoost model is proposed herein based on particle swarm optimization to predict the permeability of tight sandstone reservoirs with higher accuracy and robust interpretability. The porosity and permeability of 202 core plugs and 6 logging curves (namely, the gamma-ray (GR) curve, the acoustic curve (AC), the spontaneous potential (SP) curve, the caliper (CAL) curve, the deep lateral resistivity (RILD) curve, and eight lateral resistivity (RFOC) curve) are extracted along with three derived variables (i.e., the shale content, the AC slope, and the GR slope) as data sets. Based on the data preprocessing, global and local interpretations are performed according to the Shapley additive explanations (SHAP) analysis, and the redundant features in the data set are screened to identify the porosity, AC, CAL, and GR slope as the four most important features. The particle swarm optimization algorithm is then used to optimize the hyperparameters of the XGBoost model. The prediction results of the PSO-XGBoost model indicate a superior performance compared with that of the benchmark XGBoost model. In addition, the reliable application of the interpretable PSO-XGBoost model in the prediction of tight sandstone reservoir permeability is examined by comparing the results with those of two traditional mathematical regression models, five machine learning models, and three deep learning models. Thus, the interpretable PSO-XGBoost model is shown to have more advantages in permeability prediction along with the lowest root mean square error, thereby confirming the effectiveness and practicability of this method.

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LightBBB: computational prediction model of blood–brain-barrier penetration based on LightGBM

Bioinformatics ◽

10.1093/bioinformatics/btaa918 ◽

2020 ◽

Cited By ~ 1

Author(s):

Bilal Shaker ◽

Myeong-Sang Yu ◽

Jin Sook Song ◽

Sunjoo Ahn ◽

Jae Yong Ryu ◽

...

Keyword(s):

Drug Discovery ◽

Prediction Model ◽

Blood Brain Barrier ◽

Prediction Models ◽

Chemical Diversity ◽

Brain Barrier ◽

Permeability Prediction ◽

Light Gradient ◽

Blood Brain ◽

Bbb Permeability

Abstract Motivation Identification of blood–brain barrier (BBB) permeability of a compound is a major challenge in neurotherapeutic drug discovery. Conventional approaches for BBB permeability measurement are expensive, time-consuming and labor-intensive. BBB permeability is associated with diverse chemical properties of compounds. However, BBB permeability prediction models have been developed using small datasets and limited features, which are usually not practical due to their low coverage of chemical diversity of compounds. Aim of this study is to develop a BBB permeability prediction model using a large dataset for practical applications. This model can be used for facilitated compound screening in the early stage of brain drug discovery. Results A dataset of 7162 compounds with BBB permeability (5453 BBB+ and 1709 BBB-) was compiled from the literature, where BBB+ and BBB- denote BBB-permeable and non-permeable compounds, respectively. We trained a machine learning model based on Light Gradient Boosting Machine (LightGBM) algorithm and achieved an overall accuracy of 89%, an area under the curve (AUC) of 0.93, specificity of 0.77 and sensitivity of 0.93, when 10-fold cross-validation was performed. The model was further evaluated using 74 central nerve system compounds (39 BBB+ and 35 BBB-) obtained from the literature and showed an accuracy of 90%, sensitivity of 0.85 and specificity of 0.94. Our model outperforms over existing BBB permeability prediction models. Availabilityand implementation The prediction server is available at http://ssbio.cau.ac.kr/software/bbb.

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