相关论文: Automated design of collective variables using sup…

Robust estimators for linear regression require non-convex objective functions to shield against adverse affects of outliers. This non-convexity brings challenges, particularly when combined with penalization in high-dimensional settings.…

Problem decomposition plays a vital role when applying cooperative coevolution (CC) to large scale global optimization problems. However, most learning-based decomposition algorithms either only apply to additively separable problems or…

Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the process. Unfortunately, collective…

Visual reprogramming (VR) is a prompting technique that aims to re-purpose a pre-trained model (e.g., a classifier on ImageNet) to target tasks (e.g., medical data prediction) by learning a small-scale pattern added into input images…

This work focuses on support vector machine (SVM) with feature selection. A MILP formulation is proposed for the problem. The choice of suitable features to construct the separating hyperplanes has been modelled in this formulation by…

The detection of cardiovascular diseases (CVD) using machine learning techniques represents a significant advancement in medical diagnostics, aiming to enhance early detection, accuracy, and efficiency. This study explores a comparative…

Collective variables (CVs) are low-dimensional projections of high-dimensional system states. They are used to gain insights into complex emergent dynamical behaviors of processes on networks. The relation between CVs and network measures…

A cross-benchmark has been done on three critical aspects, data imputing, feature selection and regression algorithms, for machine learning based chemical vapor deposition (CVD) virtual metrology (VM). The result reveals that linear feature…

Recent advances in healthcare technologies have led to the availability of large amounts of biological samples across several techniques and applications. In particular, in the last few years, Raman spectroscopy analysis of biological…

Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression along a reactive pathway offer an elegant solution but face…

Supervised machine learning is the classification of new data based on already classified training examples. In this work, we show that the support vector machine, an optimized binary classifier, can be implemented on a quantum computer,…

The complexity of glasses makes it challenging to explain their dynamics. Machine Learning (ML) has emerged as a promising pathway for understanding glassy dynamics by linking their structural features to rearrangement dynamics. Support…

Experimentally [1-38] and computationally [39-50] validated machine learning (ML) articles are sorted based on the size of the training data: 1-100, 101-10000, and 10000+ in a comprehensive set summarizing legacy and recent advances in the…

While quantum machine learning (ML) has been proposed to be one of the most promising applications of quantum computing, how to build quantum ML models that outperform classical ML remains a major open question. Here, we demonstrate a…

The label scarcity problem is the main challenge that hinders the wide application of deep learning systems in automatic cardiovascular diseases (CVDs) detection using electrocardiography (ECG). Tuning pre-trained models alleviates this…

The selection of Gaussian kernel parameters plays an important role in the applications of support vector classification (SVC). A commonly used method is the k-fold cross validation with grid search (CV), which is extremely time-consuming…

In this paper, we present new optimization models for Support Vector Machine (SVM), with the aim of separating data points in two or more classes. The classification task is handled by means of nonlinear classifiers induced by kernel…

Design of new drugs is a challenging process: a candidate molecule should satisfy multiple conditions to act properly and make the least side-effect -- perfect candidates selectively attach to and influence only targets, leaving off-targets…

Sparse Attention Vectors (SAVs) have emerged as an excellent training-free alternative to supervised finetuning or low-rank adaptation to improve the performance of Vision Language Models (VLMs). At their heart, SAVs select a few accurate…

Shear viscosity, though being a fundamental property of all liquids, is computationally expensive to estimate from equilibrium molecular dynamics simulations. Recently, Machine Learning (ML) methods have been used to augment molecular…