QSAR models struggle to predict activity cliffs, but graph isomorphism features improve AC-sensitivity.
problem QSAR models struggle to predict activity cliffs (ACs).
method Nine distinct QSAR models combining molecular representation methods and regression techniques.
result 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…
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.
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.
problem Unclear which method is best for drug property prediction.
method Empirical study linking multiple datasets and methods.
result Best method depends on dataset, classical methods often outperform deep learning.
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.
problem Comparing GNNs and classical featurisations for molecular property and cliff prediction.
method Systematic exploration and comparison of PDVs, ECFPs, and GNNs; introduction of substructure pooling.
result Sort & Slice outperforms hash-based folding in ECFP vectorization.
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 …
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.
problem Modeling aggregate claim amount with frequency-severity and joint dependencies.
method Developed three types of BCART models: frequency-severity, sequential, and joint models. Used various distributions for claim severity data.
result Weibull distribution outperforms gamma and lognormal for right-skewed, heavy-tailed claim severity data.
The paper uses model-based trees to create interpretable surrogate models for complex machine learning models.
problem Interpreting complex machine learning models.
method Using model-based trees to partition feature space and create interpretable models.
result Model-based trees generate optimal surrogate models that balance interpretability and performance.
Gauge Flow Models use a learnable Gauge Field in Generative Flow Models.
problem Improving generative model performance.
method Integrates a learnable Gauge Field into Flow ODEs.
result Gauge Flow Models outperform traditional Flow Models in Flow Matching experiments.
The study examines how model predictions hold up under model extensions.
problem Model predictions may not be robust under model extensions, limiting their applicability.
method The study uses causal ordering to assess robustness of qualitative model predictions and characterizes model extensions that preserve predictions.
result Conditions and techniques are provided to assess robustness of model predictions under model extensions.
Revises Bayesian model averaging for foundation models.
problem Ensemble pre-trained and lightly-finetuned foundation models for improved classification performance.
method Introduces trainable linear classifiers and computationally cheaper model averaging scheme (OMA).
result Ensembled models can better predict on various datasets.
Paper introduces symmetric divergence link models for probability distributions.
problem Symmetric divergence measures for probability distributions.
method Two general classes of link models: one for survival functions and another for cumulative probability distribution functions.
result Advantages of symmetric divergence measures over asymmetric measures for model averaging and feature assessment.
New method to handle credit portfolio model uncertainties.
problem Model risk in credit portfolio models.
method Demonstrates comprehensive yet easy-to-implement approach to uncertainty in model parameters.
result Comprehensive method to deal with model uncertainties.
The paper tests stock return models and uses LSTM to predict stock returns.
problem Validating stock return models and predicting stock returns.
method Used Fama-French three-factor, four-factor, and five-factor models; also used LSTM model.
result Fama-French five-factor model shows better validity for stock returns.
Researchers review challenges in interpreting additive models, especially neural additive models.
problem Challenges in interpreting additive models, particularly neural additive models.
method Review of generalized additive models and discussion of nonidentifiability.
result Challenges in claiming interpretability or suitability for safety-critical applications of additive models.
Novel hybrid modeling combines ML and physics for real-time diagnosis.
problem Real-time diagnosis of complex systems.
method Combines machine learning and physics-based models to create reduced-order models.
result Generated models are two orders of magnitude simpler, improving efficiency.
CRS model improves ranking data modeling with theoretical guarantees.
problem Lack of rich, multimodal models for ranking data.
method Contextual Repeated Selection (CRS) model for multimodal ranking data.
result CRS model significantly outperforms existing methods in various ranking contexts.
Sigma models linked to Gross-Neveu models via quiver varieties.
problem Understanding the relationship between sigma models and Gross-Neveu models.
method Exploring the mathematical correspondence between sigma models and Gross-Neveu models, including their geometric and trigonometric/elliptic deformations.
result Sigma models are mathematically equivalent to Gross-Neveu models under certain conditions.
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.
problem Stealing functionality of private ML data by hiding models in a carrier model.
method Parameter sharing approach exploiting the learning capacity of the carrier model.
result Hides a 26x larger secret model or 8 secret models in the carrier model.
Eigen-stratified models reduce model size and improve performance.
problem Large model size in Laplacian-regularized stratified models.
method Formulate eigen-stratified models with linear combinations of bottom eigenvectors of the graph Laplacian.
result Significant reduction in model size with eigen-stratified models.
Seq2Seq models speed up epidemic model predictions.
problem Complex epidemic models are computationally expensive.
method Used deep seq2seq models as surrogates for complex models.
result Surrogates predict scenarios up to several thousand times faster.
This work develops scalable model selection methods with fast update and selection.
problem Efficient model selection for large pools of candidate models.
method Isolated model embedding, which supports asymptotically fast update and selection.
result Standardized Embedder achieves competitive model selection performances.
Paper proposes BMPO to optimize policies using bidirectional models.
problem Model-based reinforcement learning's reliance on forward model accuracy.
method Develops BMPO using both forward and backward models for policy optimization.
result BMPO outperforms state-of-the-art methods in sample efficiency and asymptotic performance.
Copulas outperform marginal models in multivariate risk forecasting, reducing model risk by narrowing down the set of models.
problem Model risk in multivariate risk forecasting, especially during crises.
method Comprehensive empirical study comparing Copula-GARCH models with fixed marginals, copulas, or neither.
result Model risk is almost entirely due to copula choice, not marginal models.
BayesBlend blends multiple models' predictions for better insurance loss predictions.
problem Improving insurance loss predictions by combining multiple models.
method Pseudo-Bayesian model averaging, stacking, and hierarchical stacking.
result BayesBlend provides a user-friendly way to blend model predictions and estimate weights.
The paper identifies when larger models improve predictions and proposes a switcher model.
problem Understanding when larger models benefit from added complexity.
method Numerical studies on T5 architecture to analyze predictive uncertainty and model performance.
result Large models improve on examples where small models are uncertain, but not on certain examples.
Improved diffusion model generation speed with speculative sampling.
problem Generating samples from computationally expensive diffusion models.
method Extending speculative sampling to diffusion models, using fast draft models for candidate token generation.
result Significant speedup in generation, halving the number of function evaluations.
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.
problem Understanding and validating black-box generative models without access to their internal data.
method Develops model-level statistical inference tasks using generative model representations.
result Model-level representations are effective for multiple inference tasks.
PMM uses Bayesian inference to generate data from noisy approximations.
problem Creating flexible generative models for various data types.
method Bayesian inference and conjugate pairs of distributions.
result PMM achieves performance competitive with existing generative models.
Unified model improves sampling speed and quality.
problem Difficult to balance sampling speed and quality.
method Multistep Consistency Models combining consistency and diffusion models.
result Improved sampling quality with reduced steps.
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.
problem Improving reinforcement learning model accuracy and convergence.
method MaxEnt Model Correction (MoCo) procedure to correct model's next-state distributions.
result MoCoVI and MoCoDyna algorithms converge faster and effectively use approximate models.
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.
problem Finding sets of near-optimal models within multiple model collections.
method Generalizes model set selection framework to model class selection, using data splitting approaches.
result Shows that simpler, interpretable models can perform similarly to complex machine learning 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.
problem Improving existing Mendelian models for genetic disease risk prediction.
method Combining gradient boosting with existing Mendelian models.
result Improved model outperforms both original and gradient boosting-only models.
New data accumulation prevents model collapse in generative models.
problem Model collapse in generative models trained on their own outputs.
method Empirical study of language models, diffusion models, and variational autoencoders; analytically tractable framework for linear models.
result Accumulating synthetic data alongside real data avoids model collapse, preventing performance degradation.