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.
QSAR models struggle to predict activity cliffs, but graph isomorphism features improve AC-sensitivity.
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…
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…
In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for image classification, we have developed "Chemception", a deep CNN for the predict…
Study links different drug property prediction methods and datasets.
Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce. In this paper, we propose a novel machine learning approach for the prediction o…
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…
Deep convolutional neural networks comprise a subclass of deep neural networks (DNN) with a constrained architecture that leverages the spatial and temporal structure of the domain they model. Convolutional networks achieve the best predictive performance in areas such as speech and image recognition by hierarchically …
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…
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the la…
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead compound for employment early in a drug discovery project. Here it is shown that the…
The paper introduces BCART models for aggregate claim amount, improving frequency-severity and joint modeling.
The paper uses model-based trees to create interpretable surrogate models for complex machine learning models.
Gauge Flow Models use a learnable Gauge Field in Generative Flow Models.
The study examines how model predictions hold up under model extensions.
Revises Bayesian model averaging for foundation models.
Paper introduces symmetric divergence link models for probability distributions.
New method to handle credit portfolio model uncertainties.
The paper tests stock return models and uses LSTM to predict stock returns.
Researchers review challenges in interpreting additive models, especially neural additive models.
Novel hybrid modeling combines ML and physics for real-time diagnosis.
CRS model improves ranking data modeling with theoretical guarantees.
Sigma models linked to Gross-Neveu models via quiver varieties.
Interpretable machine learning has become a strong competitor for traditional black-box models. However, the possible loss of the predictive performance for gaining interpretability is often inevitable, putting practitioners in a dilemma of choosing between high accuracy (black-box models) and interpretability (interpr…
Simple models are preferred over complex models, but over-simplistic models could lead to erroneous interpretations. The classical approach is to start with a simple model, whose shortcomings are assessed in residual-based model diagnostics. Eventually, one increases the complexity of this initial overly simple model a…
Matryoshka hides secret models in a carrier model, achieving high capacity and robustness.
Seq2Seq models speed up epidemic model predictions.
This work develops scalable model selection methods with fast update and selection.
Paper proposes BMPO to optimize policies using bidirectional models.
Copulas outperform marginal models in multivariate risk forecasting, reducing model risk by narrowing down the set of models.
BayesBlend blends multiple models' predictions for better insurance loss predictions.
The paper identifies when larger models improve predictions and proposes a switcher model.
Improved diffusion model generation speed with speculative sampling.
We propose a generalization of neural network sequence models. Instead of predicting one symbol at a time, our multi-scale model makes predictions over multiple, potentially overlapping multi-symbol tokens. A variation of the byte-pair encoding (BPE) compression algorithm is used to learn the dictionary of tokens that …
The paper extends statistical inference methods for black-box generative models.
PMM uses Bayesian inference to generate data from noisy approximations.
Unified model improves sampling speed and quality.
In science and especially in economics, agent-based modeling has become a widely used modeling approach. These models are often formulated as a large system of difference equations. In this study, we discuss two aspects, numerical modeling and the probabilistic description for two agent-based computational economic mar…
Driven by an increasing need for model interpretability, interpretable models have become strong competitors for black-box models in many real applications. In this paper, we propose a novel type of model where interpretable models compete and collaborate with black-box models. We present the Model-Agnostic Linear Comp…
Combining models in appropriate ways to achieve high performance is commonly seen in machine learning fields today. Although a large amount of combinatorial models have been created, little attention is drawn to the commons in different models and their connections. A general modelling technique is thus worth studying …
MaxEnt Model Correction improves reinforcement learning model accuracy.
Macroscopic price evolution models are commonly used for investment strategies. There are first promising achievements in defining microscopic agent based models for the same purpose. Microscopic models allow a deeper understanding of mechanisms in the market than the purely phenomenological macroscopic models, and thu…
Introduces model class selection to find sets of near-optimal models.
Latent tree models are graphical models defined on trees, in which only a subset of variables is observed. They were first discussed by Judea Pearl as tree-decomposable distributions to generalise star-decomposable distributions such as the latent class model. Latent tree models, or their submodels, are widely used in:…
Gradient boosting enhances existing Mendelian models for genetic disease risk prediction.
Higher Gauge Flow Models integrate higher geometry and symmetries into Generative Flow Models.
New data accumulation prevents model collapse in generative models.