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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.

169,051 papers · 148 categories

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82164246328 · Jun 202019922001200920182026
48 results for compound properties

Paper proposes a framework to predict therapeutic properties of compounds.

problem Predict therapeutic properties of compounds with heterogeneous data.
method Domain-adversarial multi-task framework using adversarial learning.
result Framework improves performance over competitive baselines.

Characterizes measures preserving compound mixed renewal process properties.

problem Preserving compound mixed renewal process properties under different probability measures.
method Characterization of progressively equivalent probability measures.
result Any compound mixed renewal process can be converted into a compound mixed Poisson process through a change of measures.

Analyzes compound interest with constant payments and interest rate.

problem Examines the properties of compound interest balance and payment functions.
method Analyzes the outstanding balance and payment functions for constant payments and interest rate.
result The outstanding balance function is not generally concave in the interest rate.

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

problem Improving compound selection in in silico screening to reduce errors and enhance generalization.
method Extending learning theory, the study analyzes the impact of selection policies on generalization and proposes a method to mitigate challenges.
result Generalization can be enhanced by considering a model's ability to predict the fraction of desired outcomes in a batch.

In this paper, we introduce a new model for the risk process based on general compound Hawkes process (GCHP) for the arrival of claims. We call it risk model based on general compound Hawkes process (RMGCHP). The Law of Large Numbers (LLN) and the Functional Central Limit Theorem (FCLT) are proved. We also study the ma…

2017-06-27abs ↗pdf ↗

ASLA learns atomic structures using neural networks and reinforcement learning.

problem Designing materials and drugs with desired properties.
method Atomistic structure learning algorithm (ASLA) using a convolutional neural network and reinforcement learning.
result ASLA can predict optimal structural arrangements of atoms for various target properties.

Generative model tailors anticancer drugs based on transcriptomic data.

problem Designing effective anticancer drugs considering genetic profiles.
method RL framework using pretrained VAEs to generate compounds conditioned on transcriptomic data.
result Generative model produces molecules with high predicted inhibitory effects.

We propose a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). Based on deep and reinforcement learning approaches, ReLeaSE integrates two deep neural networks - generative and predictive - that are trained separately b…

2017-11-29abs ↗pdf ↗

Clarifies model-based RL's theoretical issues and counterexamples for popular losses.

problem Model-based reinforcement learning's empirical performance vs. theoretical properties and popular loss functions.
method Analyzes empirical and theoretical aspects of model-based RL and constructs counterexamples for losses.
result MuZero loss fails in stochastic and deterministic environments, leading to exponential sample complexity.

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning methodology, for de novo molecular design. Various generative autoencoders were used t…

2017-11-21abs ↗pdf ↗

Generative model learns to create molecules with multiple properties using interpretable substructures.

problem Creating molecules with multiple chemical properties is challenging.
method Compose molecules from substructures identified as responsible for each property, using graph generative models.
result Significant improvements in accuracy, diversity, and novelty of generated compounds over state-of-the-art baselines.

Paper proposes a deep Gaussian process for predicting formation energy of inorganic compounds.

problem High computational cost of quantum chemistry calculations for material design.
method Develops a deep Gaussian process emulator for quantum calculations using a novel molecular descriptor.
result Demonstrates that the approach can be implemented using a small dataset for prediction of formation energy.

Paper extends stochastic dominance for compound binomial distributions.

problem Stochastic dominance for infinite-mean random variables.
method Investigates properties and inclusion relationships of distribution classes, extends results to compound binomial distributions.
result Establishes necessary and sufficient conditions for first-order stochastic dominance preservation.

Study estimates Medallion's compounded return before fees at 31.8%.

problem Incorrectly using yearly returns for compounding leads to overestimation of fund performance.
method Used fund sizes and trading profits to estimate compounded return; used manager's wealth as proxy for Simons.
result Annualized compounded return of Medallion before fees is likely under 35%

This chapter is an attempt to present a mathematical theory of compound fractional Poisson processes. The chapter begins with the characterization of a well-known Lévy process: The compound Poisson process. The semi-Markov extension of the compound Poisson process naturally leads to the compound fractional Poisson proc…

2011-03-03abs ↗pdf ↗

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…

2017-09-28abs ↗pdf ↗

Semi-supervised learning improves QSAR model predictions for novel compounds.

problem Improving model predictions for compounds not in the training set and adjusting for selection bias.
method Semi-supervised learning framework to estimate model quality and adjust for selection bias.
result Predictions for novel compounds are improved by accounting for compound similarity and selection bias.

Normalized compound random measures are flexible nonparametric priors for related distributions. We consider building general nonparametric regression models using normalized compound random measure mixture models. Posterior inference is made using a novel pseudo-marginal Metropolis-Hastings sampler for normalized comp…

2016-08-02abs ↗pdf ↗

New Riemannian geometry for Compound Gaussian distributions applied to efficient change detection.

problem Change detection in multivariate image times series.
method Developed a recursive approach based on Riemannian optimization.
result Optimal performance achieved with computational efficiency.

ChemGrapher uses deep learning to automatically convert chemical compound images into accurate graphs.

problem Automatically converting chemical compound images into accurate graphs with correct bond multiplicity and stereochemical information.
method Developed a deep neural network model for optical compound recognition, including segmentation and classification models.
result Significant error reductions in bond multiplicity and stereochemical information compared to existing tools.

Under the Basel II standards, the Operational Risk (OpRisk) advanced measurement approach is not prescriptive regarding the class of statistical model utilised to undertake capital estimation. It has however become well accepted to utlise a Loss Distributional Approach (LDA) paradigm to model the individual OpRisk loss…

2011-02-17abs ↗pdf ↗

Novel model predicts anticancer compound sensitivity with high accuracy and interpretability.

problem Predicting anticancer compound sensitivity with high accuracy and interpretability.
method Multimodal attention-based convolutional encoder using SMILES, gene expression profiles, and protein-protein interaction networks.
result The model significantly outperforms baseline models and demonstrates high interpretability.

The paper develops generalization bounds for deep compound Gaussian neural networks.

problem Developing theoretical guarantees for the performance of deep neural networks.
method Novel generalization error bounds using a compound Gaussian prior and Dudley's integral.
result Theoretical bounds show generalization error scales O(nln(n))\mathcal{O}(n\sqrt{\ln(n)}) in signal dimension and O((NetworkSize)3/2)\mathcal{O}((Network Size)^{3/2}) in network size.

Study predicts shear stress in compound channels using data mining and machine learning.

problem Predicting shear stress distribution in symmetric compound channels.
method Conducted experiments to measure shear stress. Used data mining and machine learning models (RF, M5P, RC, KStar, AR) to predict.
result Random Forest (RF) model showed highest accuracy with R2=0.9.

Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the network to learn a dynamic and adaptive aggregation of the neighborhood. We pro…

2018-02-14abs ↗pdf ↗

We propose an analytical approach to the computation of tail probabilities of compound distributions whose individual components have heavy tails. Our approach is based on the contour integration method, and gives rise to a representation of the tail probability of a compound distribution in the form of a rapidly conve…

2017-10-03abs ↗pdf ↗

Study shows convergence rates for BSDEs approximated by compound Poisson processes.

problem Analyzing convergence rates of BSDEs driven by Lévy processes.
method Approximating Lévy processes by compound Poisson processes and studying BSDEs.
result Optimal convergence rates derived for BSDEs in L2\mathbb L^2-norm and Wasserstein distance.

CRYSPNet predicts crystal structures from chemical compositions.

problem Predicting crystal structures of solids is challenging and computationally expensive.
method CRYSPNet uses a neural network to predict crystal properties from chemical composition.
result CRYSPNet outperforms alternative methods and is robustly validated.

Bayesian learning improves reliability of molecular predictions for hit compound discovery.

problem Improving reliability of machine learning predictions for virtual screening.
method Bayesian learning algorithms applied to graph neural networks.
result Bayesian learning leads to well-calibrated predictions and higher hit compound success.