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…
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48 results for “structural descriptors”
Wittgenstein's Rule Following evolves datasets by extrapolating structural descriptors.
problem Generating meaningful continuations of evolving datasets.
method Wittgenstein's Rule Following (WRF) uses structural descriptors to extrapolate trajectories and average historical descriptors.
result WRF can generate meaningful continuations of evolving datasets.
We introduce a new learned descriptor for audio signals which is efficient for event representation. The entries of the descriptor are produced by evaluating a set of regressors on the input signal. The regressors are class-specific and trained using the random regression forests framework. Given an input signal, each …
This work characterizes topological descriptors of graph products and their expressive power.
problem Capturing multiscale structural information in graph products using topological descriptors.
method Analysis of various filtrations on graph products, including Euler characteristic and persistent homology.
result Persistent homology of graph products contains more information than individual graphs.
Although the recent progress in the deep neural network has led to the development of learnable local feature descriptors, there is no explicit answer for estimation of the necessary size of a neural network. Specifically, the local feature is represented in a low dimensional space, so the neural network should have mo…
Persistent homology provides a new, efficient molecular descriptor for protein dynamics.
problem Designing effective molecular descriptors for high-dimensional MD trajectories.
method Introduced masked Flood complex, a protein-tailored modification of simplicial complexes, for persistent homology.
result Persistent homology-based descriptors are competitive across protein dynamics tasks, including frame-level observable regression and MSM estimation.
In this paper, a new descriptor selection method for selecting an optimal combination of important descriptors of sulfonamide derivatives data, named self tuned reweighted sampling (STRS), is developed. descriptors are defined as the descriptors with large absolute coefficients in a multivariate linear regression model…
A framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative contributions.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
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.
Counting and classifying blood cells is an important diagnostic tool in medicine. Support Vector Machines are increasingly popular and efficient and could replace artificial neural network systems. Here a method to classify blood cells is proposed using SVM. A set of statistics on images are implemented in C++. The MPE…
WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentialsphysics.chem-ph
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the un…
Method embeds numeric tabular datasets into a shared vector space for similarity and retrieval.
problem Lack of meaningful representation for numeric tabular datasets in large language models.
method Structured exploratory data analysis descriptors, sentence transformer embedding, CCA for cross-dataset alignment.
result Total P@1 score of 0.9 across 15 datasets, robust nearest-neighbor retrieval and cluster structure.
Optimal Invariant Bases for Atomistic Machine Learningphysics.chem-ph
Optimizes atomic descriptors to reduce redundancy and improve machine learning models.
problem Redundant descriptors in atomistic machine learning models increase computational burden and limit model expressivity.
method Employing techniques from pattern recognition, we refine and augment existing atomistic representations to produce optimal sets of descriptors.
result New architectures recognize up to 5-body patterns with low computational cost and high accuracy.
The role of feature space in atomistic learningphysics.comp-ph
A framework to compare atomistic descriptors and their transformations.
problem Comparing and understanding different atomistic descriptors and their transformations.
method Introducing a framework to compare different sets of descriptors and their transformations by metrics and kernels.
result Diagnostic tools to determine equivalent information and distorted common information between feature spaces.
This paper presents a novel approach to exploit the distinctive invariant features in convolutional neural network. The proposed CNN model uses Scale Invariant Feature Transform (SIFT) descriptor instead of the max-pooling layer. Max-pooling layer discards the pose, i.e., translational and rotational relationship betwe…
Informative and discriminative feature descriptors play a fundamental role in deformable shape analysis. For example, they have been successfully employed in correspondence, registration, and retrieval tasks. In the recent years, significant attention has been devoted to descriptors obtained from the spectral decomposi…
Survey on optimizing topological descriptors for machine learning.
problem Optimizing topological priors in machine learning models.
method Minimizing topologically-informed losses using gradient descent.
result Various techniques enable optimization of persistence-based loss functions.
Framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative importance.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
Time series forecasting models fail to consistently select the best model across different datasets.
problem Inconsistency in model selection for time series forecasting across varying data regimes.
method Characterized time series using descriptors like trend strength, seasonality, noise level, and temporal dependence. Developed a rule-based selection mechanism to map data regimes to candidate models.
result Rule-based model selection achieves low accuracy, with correct model identification occurring in only a small fraction of cases.
ALP outperforms other data descriptors in one-class classification.
problem Challenges in one-class classification using data descriptors.
method Determined optimal default hyperparameters for data descriptors, proposed ALP, evaluated using leave-one-dataset-out procedure.
result ALP outperforms other data descriptors, including IF and SVM.
node2coords learns interpretable graph node representations robust to graph perturbations.
problem Need representations that capture graph structure and are robust to perturbations.
method Proposes a graph representation learning algorithm using Wasserstein barycenters.
result Learned representations are interpretable and stable to graph perturbations.
Motivation: Analysis of relationships of drug structure to biological response is key to understanding off-target and unexpected drug effects, and for developing hypotheses on how to tailor drug thera-pies. New methods are required for integrated analyses of a large number of chemical features of drugs against the corr…
Support Vector Machines (SVMs) are powerful learners that have led to state-of-the-art results in various computer vision problems. SVMs suffer from various drawbacks in terms of selecting the right kernel, which depends on the image descriptors, as well as computational and memory efficiency. This paper introduces a n…
Enhances graph neural networks with spectral and topological information.
problem Improving graph neural networks' expressivity beyond Weisfeiler-Leman hierarchy.
method Integrates spectral information into Persistent Homology diagrams.
result SpectRe is strictly more expressive than PH and spectral information alone.
PolyGraph Discrepancy improves graph generative model evaluation.
problem Inability of existing metrics to provide an absolute performance measure and comparability across different graph descriptors.
method Approximates Jensen-Shannon distance using binary classifiers trained to distinguish between real and generated graphs.
result PGD provides a more robust and insightful evaluation compared to MMD metrics.
Method separates target signal properties from noisy mixtures.
problem Signal recovery from noisy mixtures with specific statistical properties.
method Statistical component separation method using noise samples and matching statistics.
result Method outperforms standard denoising methods in recovering target signal properties.
The ability to visually re-identify objects is a fundamental capability in vision systems. Oftentimes, it relies on collections of visual signatures based on descriptors, such as SIFT or SURF. However, these traditional descriptors were designed for a certain domain of surface appearances and geometries (limited relief…
We present a scheme for online, unsupervised state discovery and detection from streaming, multi-featured, asynchronous data in high-frequency financial markets. Online feature correlations are computed using an unbiased, lossless Fourier estimator. A high-speed maximum likelihood clustering algorithm is then used to f…
Combines curvature descriptors with TDA for graph model evaluation.
problem Evaluating graph generative models efficiently and accurately.
method Combines graph curvature descriptors with topological data analysis.
result Robust, expressive descriptors for graph generative models.
Paper introduces stable vectorization for multiparameter PH using signed barcodes.
problem Lack of stable vectorization methods for multiparameter persistent homology.
method Signed barcodes as measures for stable vectorization of MPH.
result Stable feature vectors from signed barcodes improve performance in data science.
PTOPOFL uses topological descriptors to protect privacy in federated learning.
problem Privacy and data reconstruction attacks in federated learning.
method PTOPOFL replaces gradient communication with persistent homology feature vectors for privacy and topology-guided aggregation.
result PTOPOFL achieves higher AUC and reduces reconstruction risk compared to gradient sharing.
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…
Manipulating video content is easier than ever. Due to the misuse potential of manipulated content, multiple detection techniques that analyze the pixel data from the videos have been proposed. However, clever manipulators should also carefully forge the metadata and auxiliary header information, which is harder to do …
DRAGON improves learning for rare classes in unbalanced datasets using class descriptions.
problem Learning rare classes in unbalanced datasets with deep models.
method DRAGON is a late-fusion architecture that corrects bias towards frequent classes and fuses class-descriptions to improve tail-class accuracy.
result DRAGON outperforms state-of-the-art models on new benchmarks for long-tail learning with class descriptors.
A new model designs molecular latent vectors for drug discovery.
problem Designing effective molecular descriptors from molecular structures.
method Proposes a denoising diffusion probabilistic model (DDPM) for variational autoencoding molecular graphs.
result Demonstrates superior prediction performance and robustness compared to existing approaches.
CDLF predicts product life-cycles in cold-start phases with high accuracy.
problem Forecasting new products in early phases when data is scarce.
method Conditional Diffusion Life-cycle Forecaster (CDLF) combining static descriptors, reference trajectories, and new observations.
result CDLF outperforms classical models in accuracy and probabilistic forecasting.
The article uses PageRank and persistent homology for scalable graph comparison.
problem Comparing the similarities between complex networks.
method Combines PageRank and persistent homology to compute a scalable graph descriptor.
result Shows the effectiveness of the method on shape mesh datasets.
Covariance and histogram image descriptors provide an effective way to capture information about images. Both excel when used in combination with special purpose distance metrics. For covariance descriptors these metrics measure the distance along the non-Euclidean Riemannian manifold of symmetric positive definite mat…
With the increased need for multi-center magnetic resonance imaging studies, problems arise related to differences in hardware and software between centers. Namely, current algorithms for brain volume quantification are unreliable for the longitudinal assessment of volume changes in this type of setting. Currently most…
Framework for interpreting ML models to reveal properties of real-world phenomena.
problem Lack of direct interpretability in modern ML models hinders scientific understanding.
method Developed 'property descriptors' grounded in statistical learning theory.
result Property descriptors can reveal relevant properties of joint probability distributions.
Machine learning predicts molecular crystal stability.
problem Predicting the stability of molecular crystals.
method Supervised and unsupervised machine learning techniques to classify and predict lattice energy.
result Data-driven assessment of chemical groups' contribution to crystal stability.
Tiled Squeeze-and-Excite improves channel attention with local spatial context.
problem Improving channel attention mechanisms in neural networks.
method Proposes tiled squeeze-and-excite (TSE) framework for channel attention.
result Local context of 7 rows or columns is sufficient for matching global context performance.
The existing automatic fingerprint verification methods are designed to work under the assumption that the same sensor is installed for enrollment and authentication (regular matching). There is a remarkable decrease in efficiency when one type of contact-based sensor is employed for enrolment and another type of conta…
New method learns shape correspondences robustly from raw geometry.
problem Inaccurate and poor generalization of shape correspondences.
method Learning-based approach with feature-extraction network and functional map representation.
result Robust and accurate shape correspondence learning with less training data.
In this paper, we provide a new neural-network based perspective on multi-task learning (MTL) and multi-domain learning (MDL). By introducing the concept of a semantic descriptor, this framework unifies MDL and MTL as well as encompassing various classic and recent MTL/MDL algorithms by interpreting them as different w…
A new method learns from multi-modal sequences with external memory.
problem Learning new modes in a dynamic environment without prior knowledge.
method Maintains a neural episodic memory with a Dirichlet Process prior to store mode descriptors and transfers knowledge through retrieval.
result Performs continual learning favorably compared to mainstream approaches.
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentialsphysics.comp-ph
New method uses geometric moments for accurate machine learning potentials.
problem Creating high-dimensional potential energy surfaces efficiently.
method Feed-forward neural networks with invariant local molecular descriptors based on geometric moments.
result Accuracy comparable to established models, high efficiency.
In modern building infrastructures, the chance to devise adaptive and unsupervised data-driven health monitoring systems is gaining in popularity due to the large availability of big data from low-cost sensors with communication capabilities and advanced modeling tools such as Deep Learning. The main purpose of this pa…