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arXiv research

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.

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48 results for polymer screening

New neural network models predict molecular properties without 3D geometry, speeding up high-throughput screening.

problem Predicting molecular properties for large, complex molecules without computationally expensive 3D geometry.
method Message-passing neural networks trained with and without 3D structural information.
result Message-passing neural networks achieve similar accuracy to state-of-the-art methods without 3D geometry.

Machine learning improves polymer design accuracy.

problem Designing polymers with desired phase behavior in disordered systems.
method Inverse design via machine learning, including gradient boosting with decision trees and particle-swarm optimization.
result High-accuracy tuning of poly(2-oxazoline) cloud point with RMSE of 4 °C.

Proposes a new model to predict polymer properties by integrating various data types.

problem Inaccurate polymer property prediction due to separate modeling of different data types.
method Multi-modal cascade feature transfer using GCN for chemical structure and molecular descriptors.
result Empirically evaluated model shows higher predictive performance than single-feature approaches.

Improved prediction of polymer morphology through machine learning and simulations.

problem Understanding and predicting the morphology of multi-component polymer blends.
method Modified Cahn-Hilliard model for simulations, machine learning for clustering and prediction.
result Machine learning achieved \geq 90% accuracy in predicting polymer morphology.

Bayesian modeling predicts hydroxide ion conductivity in polymer membranes.

problem Quantitative relationship between hydrophilic domain size and hydroxide ion conductivity in polymer membranes is unknown.
method Bayesian sparse modeling applied to copolymer composition data.
result Composition-derived features are identified as critical for predicting hydroxide ion conductivity.

Method optimizes knotting pathways in constrained polymers.

problem Understanding how geometric constraints affect knot formation in polymers.
method Topological steering using knotoid spectrum and mean unravelling number.
result Geometric constraints increase the frequency of twist knots in polymers.

Novel symmetry found in nanocarbons' discrete principal curvature structure.

problem Identifying novel symmetries in nanocarbons' geometric structures.
method First-principles calculations and discrete geometry analysis.
result Discovery of a novel symmetry (pre-constant discrete principal curvature) in nanocarbons.

A new approach uses circuit topology to study complex polymer interactions.

problem Understanding structural phase transitions in entangled polymer systems.
method Braided circuit topology framework for multiple-chain systems.
result Circuit topological motif fractions are effective order parameters for structural transitions.

HAL accelerates the generation of training sets for accurate interatomic potentials.

problem Generating accurate and transferable interatomic potentials is time-consuming and requires expert input.
method HAL framework using a physically motivated sampler with a biasing term to drive high uncertainty configurations.
result HAL-generated training databases for alloys and polymers predict macroscopic properties with high accuracy.

Study reveals weak knotting in confined polymers, not dominated by any single knot type.

problem Characterizing knotting in open, confined polymers.
method Modeling open curves as virtual knots, comparing lattice walks and ideal chains in confined and unconfined conditions.
result Weak knotting is a common feature in confined polymers, not dominated by any single knot type.

Enhances graph neural networks by creating virtual data examples.

problem Lack of examples to identify optimal graph rationales in graph applications.
method Introduces environment replacement to create virtual data examples and proposes a framework for rationale-environment separation and representation learning.
result Demonstrates the effectiveness and efficiency of the augmentation-based graph rationalization framework on molecular and polymer datasets.

New methods assess topological entanglement in periodic systems.

problem Assessing topological entanglement in systems with periodic boundary conditions.
method Introducing Periodic Jones polynomial and Cell Jones polynomial.
result Periodic Jones polynomial is a recurring factor of Jones polynomial of finite cutoffs.

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…

2011-02-06abs ↗pdf ↗

I review few conceptual steps in analytic description of topological interactions, which constitute the basis of a new interdisciplinary branch in mathematical physics, "Statistical Topology", emerged at the edge of topology and statistical physics of fluctuating non-phantom rope-like objects. This new branch is called…

2016-08-23abs ↗pdf ↗

New AI platform screens portfolios for desirable firms and news.

problem Optimizing portfolio selection with AI.
method Two LLM agents screen for firm fundamentals and news sentiment. Agents deliberate to generate buy/sell signals. High-dimensional estimation determines optimal weights.
result Screened portfolio's Sharpe ratio consistently estimates target, superior to baseline and conventional approaches.

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

problem Challenges in variable selection for ultrahigh-dimensional linear regression.
method Ordering absolute sample ridge partial correlations to screen variables.
result The method provides sure screening property without strong assumptions.

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…

2018-02-12abs ↗pdf ↗

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…

2017-11-21abs ↗pdf ↗

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…

2014-10-25abs ↗pdf ↗

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

problem Reducing the cost of evaluating alternatives in large-scale screening tasks.
method Propose a top-mm greedy evaluation mechanism and the EFG-mm algorithm for efficient budget allocation.
result Prove that EFG-mm is both sample-optimal and consistent in large-scale virtual screening.

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

problem Eliminating non-informative features in ultrahigh-dimensional datasets.
method Adaptive subsampling method based on multi-armed bandit problem.
result The proposed method retains sure screening property and comparable performance to SIS.

The paper studies half-lightlike submanifolds in Lorentzian manifolds with specific distributions.

problem Characterizing half-lightlike submanifolds in Lorentzian manifolds with conformal co-screen distributions.
method Using Cartan's formula, the authors classify half-lightlike submanifolds of Lorentzian space forms with constant screen principal curvatures.
result Screen homothetic half-lightlike submanifolds of a Lorentzian space form with a conformal co-screen distribution are locally lightlike triple product manifolds.

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…

2012-12-04abs ↗pdf ↗