The European Physical Journal E最新文献

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Size distribution of decaying foam bubbles. 衰变泡沫气泡的尺寸分布。
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-06-21 DOI: 10.1140/epje/s10189-025-00498-z
Ildoo Kim
{"title":"Size distribution of decaying foam bubbles.","authors":"Ildoo Kim","doi":"10.1140/epje/s10189-025-00498-z","DOIUrl":"10.1140/epje/s10189-025-00498-z","url":null,"abstract":"<p><p>The most studies on the stability of foam bubbles investigated the mechanical stability of thin films between bubbles due to the drainage by gravity. In the current work, we take an alternative approach by assuming the rupture of bubbles as a series of random events and by investigating the time evolution of the size distribution of foam bubbles over a long time up to several hours. For this purpose, we first prepared layers of bubbles on Petri dishes by shaking soap solutions of a few different concentrations, and then we monitored the Petri dishes by using a time-lapse video imaging technique. We analyzed the captured images by custom software to count the bubble size distribution with respect to the initial concentration and elapsed time. From the statistics on our data, we find that the total bubble volume decreases exponentially in time, and the exponent, i.e., the mean lifetime, is a function of the bubble size. The mean lifetimes of larger bubbles are observed to be shorter than those of smaller bubbles, by approximately a factor of 2.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 6-7","pages":"33"},"PeriodicalIF":1.8,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144339749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Roughness exponents of the liquid/vapor/solid contact line on surfaces with dilute random Gaussian defects: numerical study. 稀随机高斯缺陷表面液/气/固接触线的粗糙度指数:数值研究。
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-06-16 DOI: 10.1140/epje/s10189-025-00486-3
Stanimir Iliev, Nina Pesheva, Pavel Iliev
{"title":"Roughness exponents of the liquid/vapor/solid contact line on surfaces with dilute random Gaussian defects: numerical study.","authors":"Stanimir Iliev, Nina Pesheva, Pavel Iliev","doi":"10.1140/epje/s10189-025-00486-3","DOIUrl":"https://doi.org/10.1140/epje/s10189-025-00486-3","url":null,"abstract":"<p><p>We study here the roughness exponents of the averaged contact line width of a liquid in contact with flat, weakly heterogeneous substrates containing dilute, randomly distributed Gaussian-type defects. For this purpose, we employ the full capillary model. The obtained results for the magnitude of the averaged root-mean-square width of the contact line show that there is only one interval in which the width scales with length as a power function. The numerical studies and analysis indicate that this interval should be regarded as a length scale smaller than the jog length. The roughness exponent found is not a universal constant independent of the apparent contact angle formed by the liquid on the solid surface. It closely approaches the theoretically predicted value of 1/2 [M. O. Robbins, and J. F. Joanny, Europhys. Lett. 3, 729 (1987)] only within the contact angle ranges of <math><msup><mn>10</mn> <mo>∘</mo></msup> </math> to <math><msup><mn>30</mn> <mo>∘</mo></msup> </math> and <math><msup><mn>150</mn> <mo>∘</mo></msup> </math> to <math><msup><mn>170</mn> <mo>∘</mo></msup> </math> . Furthermore, it can be considered that there is still a significant range of contact angles, from <math><msup><mn>55</mn> <mo>∘</mo></msup> </math> up to <math><msup><mn>125</mn> <mo>∘</mo></msup> </math> , in which the roughness exponent remains practically constant, however, having a value of 0.8.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 6-7","pages":"32"},"PeriodicalIF":1.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In vivo assessment of kinematic relationships for epithelial morphogenesis. 上皮形态发生运动学关系的体内评估。
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-06-15 DOI: 10.1140/epje/s10189-025-00495-2
Toshinori Namba, Kaoru Sugimura, Shuji Ishihara
{"title":"In vivo assessment of kinematic relationships for epithelial morphogenesis.","authors":"Toshinori Namba, Kaoru Sugimura, Shuji Ishihara","doi":"10.1140/epje/s10189-025-00495-2","DOIUrl":"10.1140/epje/s10189-025-00495-2","url":null,"abstract":"<p><p>Tissue growth and deformation result from the combined effects of various cellular events, including cell shape change, cell rearrangement, cell division, and cell death. Resolving and integrating these cellular events is essential for understanding the coordination of tissue-scale growth and deformation by individual cellular behaviors that are critical for morphogenesis, wound healing, and other collective cellular phenomena. For epithelial tissues composed of tightly connected cells, the texture tensor method provides a unified framework for quantifying tissue and cell strains by tracking individual cells in live imaging data. The corresponding kinematic relationships have been introduced in a hydrodynamic model that we previously reported. In this study, we quantitatively evaluated the kinematic equations proposed in the hydrodynamic model using experimental data from a growing Drosophila wing. To accomplish this, we introduced modified definitions of the texture tensor and confirmed that one of these modifications more accurately represents approximated cellular shapes without relying on ad hoc scaling factors. By utilizing the modified tensor, we demonstrated the compatibility of the strain rate tensors and the accuracy of both the kinematic and cell number density equations. These results cross-validate the modified texture analysis and the hydrodynamic model. Furthermore, the precision of the kinematic relationships achieved in this study provides a robust foundation for more advanced integration of modeling and experiment.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 6-7","pages":"31"},"PeriodicalIF":1.8,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12167722/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Smart navigation of microswimmers in Poiseuille flow via reinforcement learning. 基于强化学习的泊泽维尔流微游泳者智能导航。
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-06-12 DOI: 10.1140/epje/s10189-025-00496-1
Priyam Chakraborty, Rahul Roy, Shubhadeep Mandal
{"title":"Smart navigation of microswimmers in Poiseuille flow via reinforcement learning.","authors":"Priyam Chakraborty, Rahul Roy, Shubhadeep Mandal","doi":"10.1140/epje/s10189-025-00496-1","DOIUrl":"https://doi.org/10.1140/epje/s10189-025-00496-1","url":null,"abstract":"<p><p>Artificial microswimmers, such as active colloids, have the potential to revolutionize targeted drug delivery, but controlling their motion under imposed flow conditions remains challenging. In this work, we implement reinforcement learning (RL) to control the navigation of a microswimmer in a plane Poiseuille flow, with applications in targeted drug delivery. With RL, the swimmer learns to efficiently reach its target by continuously adjusting its swinging or tumbling behavior depending upon its self-propulsion strength, chirality and the imposed flow strength. This RL-based approach enables precise control of the particle's path, achieving reliable targeting even in stringent scenarios such as upstream motion in high bulk flow, thus advancing the design of intelligent in vivo medical microrobots.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 6-7","pages":"30"},"PeriodicalIF":1.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144273923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A simulation study of electrical conductivity of porous rocks: effect of clay, porosity, temperature and Peclet number. 多孔岩石电导率的模拟研究:黏土、孔隙度、温度和Peclet数的影响。
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-27 DOI: 10.1140/epje/s10189-025-00494-3
Supti Sadhukhan, Tapati Dutta
{"title":"A simulation study of electrical conductivity of porous rocks: effect of clay, porosity, temperature and Peclet number.","authors":"Supti Sadhukhan, Tapati Dutta","doi":"10.1140/epje/s10189-025-00494-3","DOIUrl":"10.1140/epje/s10189-025-00494-3","url":null,"abstract":"<p><p>This study investigates the impact of clay content and temperature variation on the electrical conductivity of three-dimensional fluid-filled porous rocks. The role of varying pore throat radii has been included in the course of clay fraction variation in the conducting channels of the rock samples. The research identifies a critical ratio of clay conductance to fluid conductance that dictates the regime of electrical conductance behaviour. A nonlinear increase in electrical conductance is observed when the clay-to-fluid conductance ratio exceeds the critical ratio, whereas a linear relationship is maintained below this critical ratio. A modified form of Archie's law relating effective conductivity and porosity has been proposed for the clay coated channels. The intricate relationship between Peclet number, pore throat size, and temperature on the electrical conductivity of fluid-filled straight channels in three dimensions has also been investigated. Results revealed a quadratic increase in conductance with porosity under steady-state conditions across all Peclet number ranges examined. While the conductivity remained constant with porosity for each Peclet number, the rate of increase in conductivity diminished with it. Nonlinear increase in conductivity was observed with temperature in the transient flow regime with a threshold temperature marking the onset of conductivity. Conductivity was augmented with increase in observation time in the transient state for the entire temperature range considered. Close to the attainment of saturation in electrical conductivity, the conductivity changed linearly with temperature until a steady value was reached.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":"29"},"PeriodicalIF":1.8,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144155488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dynamical networking using Gaussian fields 使用高斯场的动态网络
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-24 DOI: 10.1140/epje/s10189-025-00489-0
Nadine du Toit, Kristian K. Müller-Nedebock
{"title":"Dynamical networking using Gaussian fields","authors":"Nadine du Toit,&nbsp;Kristian K. Müller-Nedebock","doi":"10.1140/epje/s10189-025-00489-0","DOIUrl":"10.1140/epje/s10189-025-00489-0","url":null,"abstract":"<p>A novel field theoretical approach towards modelling dynamic networking in complex systems is presented. An equilibrium networking formalism which utilises Gaussian fields is adapted to model the dynamics of particles that can bind and unbind from one another. Here, <i>networking</i> refers to the introduction of instantaneous co-localisation constraints and does not necessitate the formation of a well-defined transient or persistent network. By combining this formalism with Martin–Siggia–Rose generating functionals, a weighted generating functional for the networked system is obtained. The networking formalism introduces spatial and temporal constraints into the Langevin dynamics, via statistical weights, thereby accounting for all possible configurations in which particles can be networked to one another. A simple example of Brownian particles which can bind and unbind from one another demonstrates the tool and that this leads to results for physical quantities in a collective description. Applying the networking formalism to model the dynamics of cross-linking polymers in a mixture, we can calculate the average number of networking instances. As expected, the dynamic structure factors for each type of polymer show that the system collapses once networking is introduced, but that the addition of a repulsive time-dependent potential above a minimum strength prevents this. The examples presented in this paper indicate that this novel approach towards modelling dynamic networking could be applied to a range of synthetic and biological systems to obtain theoretical predictions for experimentally verifiable quantities.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1140/epje/s10189-025-00489-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Travelling-wave gel dipolophoresis of hydrophobic conducting colloids 疏水导电胶体的行波凝胶二极电泳
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-24 DOI: 10.1140/epje/s10189-025-00492-5
Touvia Miloh, Eldad J. Avital
{"title":"Travelling-wave gel dipolophoresis of hydrophobic conducting colloids","authors":"Touvia Miloh,&nbsp;Eldad J. Avital","doi":"10.1140/epje/s10189-025-00492-5","DOIUrl":"10.1140/epje/s10189-025-00492-5","url":null,"abstract":"<div><p>A unified ‘weak-field’ formulation is provided for calculating the combined nonlinear effect of dielectrophoresis and the induced-charge electrophoresis (dipolophoresis) of polarized rigid hydrophobic spherical colloids freely suspended in an electrolyte-saturated Brinkman-hydrogel (porous) medium under a general (direct or alternating currents) non-uniform electric forcing. Explicit expressions for the modified total dipolophoretic mobility of a conducting (metallic) spherical colloid are given in terms of the Brinkman (Darcy), Navier slip, and Debye (screening) length scales. Also presented is a rigorous derivation of the Helmholtz–Smoluchowski slip velocity in terms of these three length scales, including the induced electroosmotic flow field around a hydrophobic rigid colloid embedded in a Brinkman medium that is forced by an arbitrary (non-uniform) ambient electric field. The available solutions for a free (non-porous) electrolyte solution under a uniform forcing and no-slip surface are obtained as limiting cases. For the purpose of illustration, we present and analyse some newly explicit solutions for the mobility and the associated induced-charge electroosmotic velocity field of a slipping colloid set in an effective (hydrogel) porous medium, which is exposed to an ambient ‘sinusoidal’ travelling-wave excitation depending on frequency and wave number.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1140/epje/s10189-025-00492-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Non-Markovian equilibrium and non-equilibrium barrier-crossing kinetics in asymmetric double-well potentials 非对称双阱势的非马尔可夫平衡和非平衡势垒穿越动力学
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-22 DOI: 10.1140/epje/s10189-025-00488-1
Laura Lavacchi, Benjamin A. Dalton, Roland R. Netz
{"title":"Non-Markovian equilibrium and non-equilibrium barrier-crossing kinetics in asymmetric double-well potentials","authors":"Laura Lavacchi,&nbsp;Benjamin A. Dalton,&nbsp;Roland R. Netz","doi":"10.1140/epje/s10189-025-00488-1","DOIUrl":"10.1140/epje/s10189-025-00488-1","url":null,"abstract":"<p>Barrier-crossing processes in nature are often non-Markovian and typically occur over an asymmetric double-well free-energy landscape. However, most theories and numerical studies on barrier-crossing rates assume symmetric free-energy profiles. Here, we use a one-dimensional generalized Langevin equation (GLE) to investigate non-Markovian reaction kinetics in asymmetric double-well potentials. We derive a general formula, confirmed by extensive simulations, that accurately predicts mean first-passage times from well to barrier top in an asymmetric double-well potential with arbitrary memory time and reaction coordinate mass. We extend our formalism to non-equilibrium non-Markovian systems, confirming its broad applicability to equilibrium and non-equilibrium systems in biology, chemistry, and physics.</p>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1140/epje/s10189-025-00488-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144117701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of the stability of boundary vortex on drag reduction induced by transverse V-grooves 边界涡稳定性对横向v型槽减阻的影响
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-09 DOI: 10.1140/epje/s10189-025-00490-7
Zhiping Li, Long He, Tianyu Pan, Yao Yin, Shaobin Li, Wei Yuan, Bo Meng
{"title":"Influence of the stability of boundary vortex on drag reduction induced by transverse V-grooves","authors":"Zhiping Li,&nbsp;Long He,&nbsp;Tianyu Pan,&nbsp;Yao Yin,&nbsp;Shaobin Li,&nbsp;Wei Yuan,&nbsp;Bo Meng","doi":"10.1140/epje/s10189-025-00490-7","DOIUrl":"10.1140/epje/s10189-025-00490-7","url":null,"abstract":"<div><p>Previous studies revealed the skin-friction drag reduction properties induced by transverse grooves. However, the effects of unsteady characteristics of vortices within the grooves on the drag reduction properties have not been investigated. A hypothesis that the unsteady motion of vortices may reduce the friction drag-reduction rate induced by transverse V-grooves is proposed in this paper. To verify this hypothesis, we use the LES (large eddy simulation) method to investigate the flow field in the range of Reynolds number 0.5E5 to 7.5E5 over the different profiles of symmetric V-grooves, whose depths are 0.2 mm and AR’s are 0.5, 1, 2, 5, and 8. The results show that the AR (aspect ratio of a transverse groove) affects the stability of boundary vortices, thus driving the variation of total viscous drag and pressure drag. With the increase of AR, the boundary vortices tend to be stable at first and then gradually become unstable. When AR is 2, the boundary vortices are stable within the grooves, corresponding to optimal drag reduction. In this case, the slip velocities induced by boundary vortices are the largest, and the Reynolds shear stress is the least, suggesting that the grooves have the strongest abilities to reduce the total viscous drag. When the stability of the boundary vortices is broken, a larger area containing high pressure and low pressure is formed in the groove, and the difference also becomes greater between the high pressure and low pressure. The results provide improved understandings of the drag reduction mechanism of transverse grooves.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Improved QSAR methods for predicting drug properties utilizing topological indices and machine learning models 利用拓扑指数和机器学习模型预测药物性质的改进QSAR方法
IF 1.8 4区 物理与天体物理
The European Physical Journal E Pub Date : 2025-05-09 DOI: 10.1140/epje/s10189-025-00491-6
Muhammad Shoaib Sardar, Muhammad Shahid Iqbal, Muhammad Mudassar Hassan, Changjiang Bu, Sharafat Hussain
{"title":"Improved QSAR methods for predicting drug properties utilizing topological indices and machine learning models","authors":"Muhammad Shoaib Sardar,&nbsp;Muhammad Shahid Iqbal,&nbsp;Muhammad Mudassar Hassan,&nbsp;Changjiang Bu,&nbsp;Sharafat Hussain","doi":"10.1140/epje/s10189-025-00491-6","DOIUrl":"10.1140/epje/s10189-025-00491-6","url":null,"abstract":"&lt;p&gt;This research investigates the anticipated physicochemical and topological properties of compounds such as drug complexity (C), molecular weight (MW), and topological polar surface area (TPSA) using quantitative structure–activity relationship (QSAR) analysis. Several machine learning models, including Linear Regression, Ridge Regression, Lasso Regression, Random Forest Regression, and Gradient Boosting, were developed to improve prediction accuracy using topological indices. The datasets were combined with appropriate topological indices for individual compounds. Model performance was evaluated using Mean Squared Error (MSE) and &lt;span&gt;(R^2)&lt;/span&gt; score after hyperparameter tuning via GridSearchCV. Ridge and Lasso Regression models stood out due to their lowest Test MSE averages (3617.74 and 3540.23, respectively) and highest &lt;span&gt;(R^2)&lt;/span&gt; scores (0.9322 and 0.9374, respectively), demonstrating their effectiveness in handling multicollinearity and preventing overfitting. Linear Regression also performed robustly, achieving an MSE of 5249.97 and an &lt;span&gt;(R^2)&lt;/span&gt; of 0.8563, highlighting the suitability of simpler models for datasets with inherent linear relationships. While Random Forest and Gradient Boosting Regression are capable of capturing nonlinear relationships, their performance varied. Random Forest Regression achieved an MSE of 6485.45 and an &lt;span&gt;(R^2)&lt;/span&gt; of 0.6643, while Gradient Boosting initially performed poorly with an MSE of 4488.04 and an &lt;span&gt;(R^2)&lt;/span&gt; of 0.5659. After fine-tuning Gradient Boosting with an expanded hyperparameter grid, its performance improved significantly, achieving a Test MSE of 1494.74 and an &lt;span&gt;(R^2)&lt;/span&gt; of 0.9171. However, it still ranked fourth, suggesting that simpler models like Linear, Ridge, and Lasso Regression may be better suited for this dataset. This work emphasizes the significance of accurate model selection and optimization in QSAR analysis, demonstrating how these approaches can be used to develop dependable predictive models in computational drug discovery and cheminformatics.&lt;/p&gt;&lt;p&gt;A machine learning pipeline for predicting physicochemical and topological properties of chemical compounds using QSAR analysis. The process begins with compound data collection from PubChem, followed by data preprocessing, feature engineering, and feature selection. The selected features are used to train various regression models-including Linear, Ridge, Lasso, Random Forest, and Gradient Boosting Regression-evaluated using MSE and &lt;span&gt;(R^2)&lt;/span&gt; metrics for performance comparison.caption for the graphical abstract: Caption for Graphical Abstract: A machine learning pipeline for predicting physicochemical and topological properties of chemical compounds using QSAR analysis. The process begins with compound data collection from PubChem, followed by data preprocessing, feature engineering, and feature selection. The selected features are used to train various regression models-incl","PeriodicalId":790,"journal":{"name":"The European Physical Journal E","volume":"48 4-5","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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