arXiv research

The study improves compound selection in in silico screening by focusing on model's ability to predict desirable outcomes.

New Bayesian optimization models for efficient material screening.

Deep learning uses ROC cost functions to improve virtual screening accuracy.

Paper introduces a method to predict molecule properties from diverse data sources.

Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand complex. We also apply a distance-aware graph attention algorithm with gate augmentatio…

ChemCPA predicts cellular responses to novel drugs using transfer learning.

The study addresses biases in evaluating molecular optimization methods and proposes methods to reduce these biases.

DeepSIBA predicts biological effects of chemical structures using graph neural networks.

Paper proposes a method to use in silico experiments with foundation models to reduce sample size.

SBI improves uncertainty analysis of cardiovascular biomarkers.

RaSE screens variables via random subspaces, identifying joint effects.

Co-Diffusion predicts drug-target affinity by learning latent manifolds and diffusion, improving generalization.

The problem of learning a sparse model is conceptually interpreted as the process of identifying active features/samples and then optimizing the model over them. Recently introduced safe screening allows us to identify a part of non-active features/samples. So far, safe screening has been individually studied either fo…

This paper treats the problem of screening for variables with high correlations in high dimensional data in which there can be many fewer samples than variables. We focus on threshold-based correlation screening methods for three related applications: screening for variables with large correlations within a single trea…

Statistical inference can be computationally prohibitive in ultrahigh-dimensional linear models. Correlation-based variable screening, in which one leverages marginal correlations for removal of irrelevant variables from the model prior to statistical inference, can be used to overcome this challenge. Prior works on co…

New screening rules improve lasso model fitting efficiency.

A new screening rule 'dynamic Sasvi' improves sparse optimization speed.

In the present paper, we introduce screen transversal lightlike submanifolds of metallic semi-Riemannian manifolds with its subclasses, namely screen transversal anti-invariant, radical screen transversal and isotropic screen transversal lightlike submanifolds, and give an example. We show that there do not exist co-is…

New AI platform screens portfolios for desirable firms and news.

A variable screening procedure via correlation learning was proposed Fan and Lv (2008) to reduce dimensionality in sparse ultra-high dimensional models. Even when the true model is linear, the marginal regression can be highly nonlinear. To address this issue, we further extend the correlation learning to marginal nonp…

Recent computational strategies based on screening tests have been proposed to accelerate algorithms addressing penalized sparse regression problems such as the Lasso. Such approaches build upon the idea that it is worth dedicating some small computational effort to locate inactive atoms and remove them from the dictio…

A new screening method for high-dimensional data reduces computational cost.

We study safe screening for metric learning. Distance metric learning can optimize a metric over a set of triplets, each one of which is defined by a pair of same class instances and an instance in a different class. However, the number of possible triplets is quite huge even for a small dataset. Our safe triplet scree…

In this paper we develop the notion of screen isoparametric hypersurface for null hypersurfaces of Robertson-Walker spacetimes. Using this formalism we derive Cartan identities for the screen principal curvatures of null screen hypersurfaces in Lorentzian space forms and provide a local characterization of such hypersu…

A new method for virtual drug screening detects top treatments.

A new screening rule improves lasso solving speed.

Recently, to solve large-scale lasso and group lasso problems, screening rules have been developed, the goal of which is to reduce the problem size by efficiently discarding zero coefficients using simple rules independently of the others. However, screening for overlapping group lasso remains an open challenge because…

The main purpose of the present paper is to study the geometry of screen transversal lightlike submanifolds and radical screen transversal lightlike submanifolds and screen transversal anti-invariant lightlike submanifolds of Golden Semi-Riemannian manifolds. We investigate the geometry of distributions and obtain nece…

In data sets with many more features than observations, independent screening based on all univariate regression models leads to a computationally convenient variable selection method. Recent efforts have shown that in the case of generalized linear models, independent screening may suffice to capture all relevant feat…

Efficiently allocate budgets for LLM-assisted virtual screening to reduce costs.

Deep learning predicts breast cancer with high accuracy from patient data.

New rules reduce SLOPE model fitting time by screening out irrelevant variables.

A new method reduces feature screening cost from $O(np)$ to $O(\sqrt{n}p)$.

To find efficient screening methods for high dimensional linear regression models, this paper studies the relationship between model fitting and screening performance. Under a sparsity assumption, we show that a subset that includes the true submodel always yields smaller residual sum of squares (i.e., has better model…

Variable screening is a fast dimension reduction technique for assisting high dimensional feature selection. As a preselection method, it selects a moderate size subset of candidate variables for further refining via feature selection to produce the final model. The performance of variable screening depends on both com…

This paper introduces LR-FFS for robust feature screening in federated learning under label shift.

Robust support vector machine (RSVM) has been shown to perform remarkably well to improve the generalization performance of support vector machine under the noisy environment. Unfortunately, in order to handle the non-convexity induced by ramp loss in RSVM, existing RSVM solvers often adopt the DC programming framework…

Model shows screening for infectious disease is hard but Thompson sampling works well.

A new method reduces feature size in CRFs for faster training.

Study Einstein warped-product manifolds with specific curvature conditions.

BOAT optimizes multiple antibody properties efficiently.

The paper studies lightlike submanifolds in bronze semi-Riemannian manifolds with specific geometric properties.

We introduce two classes of null hypersurfaces of an indefinite Sasakian manifold, $(\overline{M}, \overlineφ,ζ, η)$, tangent to the characteristic vector field $ζ$, called; {\it contact screen conformal} and {\it contact screen umbilic} null hypersurfaces. These hypersurfaces come in to fill the existing gap in screen…

In the present paper, we show that the geometry of a screen integrable null hypersurface can be generated from an isometric immersion of a leaf of its screen distribution into the ambient space. We prove, under certain geometric conditions, that such immersions are contained in semi-Euclidean spheres or hyperbolic spac…

Study on null hypersurfaces in complex contact manifolds.

This paper focusses on "safe" screening techniques for the LASSO problem. Motivated by the need for low-complexity algorithms, we propose a new approach, dubbed "joint" screening test, allowing to screen a set of atoms by carrying out one single test. The approach is particularized to two different sets of atoms, respe…

Screening rules help identify active sets in optimization problems.

Leveraging on the convexity of the Lasso problem , screening rules help in accelerating solvers by discarding irrelevant variables, during the optimization process. However, because they provide better theoretical guarantees in identifying relevant variables, several non-convex regularizers for the Lasso have been prop…