A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
New neural network models predict molecular properties without 3D geometry, speeding up high-throughput screening.
New algorithms speed up learning from large screens of proteins.
High throughput screening of compounds (chemicals) is an essential part of drug discovery [7], involving thousands to millions of compounds, with the purpose of identifying candidate hits. Most statistical tools, including the industry standard B-score method, work on individual compound plates and do not exploit cross…
KANEL combines models for early hit enrichment in virtual screening.
Modern bio-technologies have produced a vast amount of high-throughput data with the number of predictors far greater than the sample size. In order to identify more novel biomarkers and understand biological mechanisms, it is vital to detect signals weakly associated with outcomes among ultrahigh-dimensional predictor…
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of data in parallel, e.g., up to hundreds or thousands of parallel measurements. Bayes…
Paper proposes a deep Gaussian process for predicting formation energy of inorganic compounds.
We characterize and study variable importance (VIMP) and pairwise variable associations in binary regression trees. A key component involves the node mean squared error for a quantity we refer to as a maximal subtree. The theory naturally extends from single trees to ensembles of trees and applies to methods like rando…
Deep learning uses ROC cost functions to improve virtual screening accuracy.
Paper develops efficient nonmyopic active search methods for drug and materials discovery.
ChemCPA predicts cellular responses to novel drugs using transfer learning.
Generates natural product-like compounds using GPT models.
Develops a scalable model for drug combination prediction in cancer.
Study improves peptide design efficiency using active and meta-learning.
A new method selects inducing points to optimize high-throughput Bayesian optimisation.
Enhances high-throughput imaging of microtubule networks, improving clarity and consistency.
Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics. Natural light harvesting in photosynthesis shows remarkable excitation energy tra…
Study improves materials discovery for high-entropy alloys using sparse linear models.
EB improves asset pricing by mining large strategies without lookahead bias.
A method to stabilize radiomics data for better cancer prediction.
RaSE screens variables via random subspaces, identifying joint effects.
A central problem in neuroscience is reconstructing neuronal circuits on the synapse level. Due to a wide range of scales in brain architecture such reconstruction requires imaging that is both high-resolution and high-throughput. Existing electron microscopy (EM) techniques possess required resolution in the lateral p…
Automatically computes reference ranges for UK Biobank cardiac data.
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…
New Bayesian optimization models for efficient material screening.
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…
Many modern data sets are sampled with error from complex high-dimensional surfaces. Methods such as tensor product splines or Gaussian processes are effective/well suited for characterizing a surface in two or three dimensions but may suffer from difficulties when representing higher dimensional surfaces. Motivated by…
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.
Deep filtering improves robustness of models from noisy, sparse data.
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.
CoinTossX is a low-latency, open-source matching engine for financial trading.
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…
Safe sample screening improves RSVM performance without sacrificing accuracy.
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…
2D tissue model predicts neurotoxicity more accurately and robustly.
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…
Introduces screening rules for non-convex Lasso problems.
Efficiently allocate budgets for LLM-assisted virtual screening to reduce costs.