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.
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for classifying biologically produced fuel compounds with regard to Research Octane Number. T…
Supervised learning models, also known as quantitative structure-activity regression (QSAR) models, are increasingly used in assisting the process of preclinical, small molecule drug discovery. The models are trained on data consisting of a finite dimensional representation of molecular structures and their correspondi…
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning, prediction accuracy levels obtained by even very recent methods are not yet ver…
Although artificial neural networks have occasionally been used for Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) studies in the past, the literature has of late been dominated by other machine learning techniques such as random forests. However, a variety of new neural net techniques along with suc…
Quantitative structure-activity relationship (QSAR) modelling is effective 'bridge' to search the reliable relationship related bioactivity to molecular structure. A QSAR classification model contains a lager number of redundant, noisy and irrelevant descriptors. To address this problem, various of methods have been pr…
Signaling proteins are an important topic in drug development due to the increased importance of finding fast, accurate and cheap methods to evaluate new molecular targets involved in specific diseases. The complexity of the protein structure hinders the direct association of the signaling activity with the molecular s…
Background: Pharmacokinetic evaluation is one of the key processes in drug discovery and development. However, current absorption, distribution, metabolism, excretion prediction models still have limited accuracy. Aim: This study aims to construct an integrated transfer learning and multitask learning approach for deve…
The key to success in machine learning (ML) is the use of effective data representations. Traditionally, data representations were hand-crafted. Recently it has been demonstrated that, given sufficient data, deep neural networks can learn effective implicit representations from simple input representations. However, fo…
QSAR models struggle to predict activity cliffs, but graph isomorphism features improve AC-sensitivity.
Novel framework detects lead-lag relationships in Chinese A-share market.
Study connects manifold complexity to scalar curvature bounds.
A fundamental aspect of biological information processing is the ubiquity of sequence-function relationships -- functions that map the sequence of DNA, RNA, or protein to a biochemically relevant activity. Most sequence-function relationships in biology are quantitative, but only recently have experimental techniques f…
TorsionNet uses reinforcement learning to efficiently generate conformers of flexible molecules.
Study on the relationship between explanations and predictions in machine learning models.
New framework models stock relationships and investor expectations for better financial market predictions.
This paper examines the quantitative finance aspects of AMMs in decentralized finance.
This paper analyzes the quantitative relations between stock prices and quantities of tradable stock shares in Chinese stock markets at six time points by means of Exploratory Data Analysis (EDA) method. It is found the resulting formulae have the same structure but different parameters. This paper also uses these rela…
Study predicts social relationships using triadic influence from social networks.
Single-cell gene expression data provide invaluable resources for systematic characterization of cellular hierarchy in multi-cellular organisms. However, cell lineage reconstruction is still often associated with significant uncertainty due to technological constraints. Such uncertainties have not been taken into accou…
Optimizes PnL using linear signals in quantitative finance.
For machine learning perception problems, human-level classification performance is used as an estimate of top algorithm performance. Thus, it is important to understand as precisely as possible the factors that impact human-level performance. Knowing this 1) provides a benchmark for model performance, 2) tells a proje…
We study the localization of a cluster of activated vertices in a graph, from adaptively designed compressive measurements. We propose a hierarchical partitioning of the graph that groups the activated vertices into few partitions, so that a top-down sensing procedure can identify these partitions, and hence the activa…
Quantformer uses transformer to predict stock returns, outperforming traditional strategies.
Paper tackles domain generalization by minimizing domain-based covariance.
Why deep neural networks (DNNs) capable of overfitting often generalize well in practice is a mystery [#zhang2016understanding]. To find a potential mechanism, we focus on the study of implicit biases underlying the training process of DNNs. In this work, for both real and synthetic datasets, we empirically find that a…
The paper proves density and positive mass theorems for incomplete manifolds.
We consider irreducible 3-manifolds M that arise as knot complements in closed 3-manifolds and that contain at most two connected strict essential surfaces. The results in the paper relate the boundary slopes of the two surfaces to their genera and numbers of boundary components. Explicit quantitative relationships, wi…
This paper finds a linear relationship between t-SNE perplexity and data set size.
Error estimates found between SGD with momentum and Langevin diffusion.
Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task. This problem, termed quantitative structure-odor relationship (QSOR) modeling, is an important challenge in chemistry, impacting human nutrition, manufacture of synthetic fragrance, the environment, and sensor…
Quantitative Investment, built on the solid foundation of robust financial theories, is at the center stage in investment industry today. The essence of quantitative investment is the multi-factor model, which explains the relationship between the risk and return of equities. However, the multi-factor model generates e…
Study decomposes uncertainty in HK-distribution parameter estimation for QUS.
Study explores factors influencing saving behavior among Dhaka employees.
Topological Data Analysis (TDA) is a recent approach to analyze data sets from the perspective of their topological structure. Its use for time series data has been limited to the field of financial time series primarily and as a method for feature generation in machine learning applications. In this work, TDA is prese…
In quantitative finance, it is often necessary to analyze the distribution of the sum of specific functions of observed values at discrete points of an underlying process. Examples include the probability density function, the hedging error, the Asian option, and statistical hypothesis testing. We propose a method to c…
Similarity algebra extends algebraic structures with quantitative bounds.
The paper analyzes relationships between various image models for restoration.
This study evaluates clustering algorithms on high-dimensional data.
The paper examines how closed curves on surfaces intersect and how this intersection determines the curves.
We consider the problems of detection and localization of a contiguous block of weak activation in a large matrix, from a small number of noisy, possibly adaptive, compressive (linear) measurements. This is closely related to the problem of compressed sensing, where the task is to estimate a sparse vector using a small…
In this paper are presented methods of impact analysis on informatics system security accidents, qualitative and quantitative methods, starting with risk and informational system security definitions. It is presented the relationship between the risks of exploiting vulnerabilities of security system, security level of …
Learning Markov blanket (MB) structures has proven useful in performing feature selection, learning Bayesian networks (BNs), and discovering causal relationships. We present a formula for efficiently determining the number of MB structures given a target variable and a set of other variables. As expected, the number of…
As deep neural networks (DNNs) achieve tremendous success across many application domains, researchers tried to explore in many aspects on why they generalize well. In this paper, we provide a novel perspective on these issues using the gradient signal to noise ratio (GSNR) of parameters during training process of DNNs…
ATD measures language distance using neural models, recovering linguistic groupings.
Investment strategy using fractional Kelly portfolios for better growth expectations.
SpArX creates faithful explanations of neural networks' decision-making.
Recent results in Reinforcement Learning (RL) have shown that agents with limited training environments are susceptible to a large amount of overfitting across many domains. A key challenge for RL generalization is to quantitatively explain the effects of changing parameters on testing performance. Such parameters incl…