ANN model predicts zinc leaching filter cake moisture accurately.
problem Modeling cake moisture in zinc leaching pressure filtration.
method Developed ANN model using 7 parameters.
result High accuracy in predicting cake moisture (R2 > 0.8, MSE < 1e-6).
A new neural network model for molecular graphs that learns efficiently and accurately.
problem Learning on molecular graphs with cycles and complex structures.
method Hierarchical inter-message passing using raw graph and junction tree representations.
result The model outperforms classical GNNs in detecting cycles and is efficient to train.
Deep neural network identifies potential SARS-CoV-2 inhibitors.
problem Finding novel therapies for SARS-CoV-2.
method Used ChemAI, a deep neural network trained on 220M data points, to screen and rank one billion molecules from the ZINC database.
result Identified 30,000 top-ranked compounds for further bioassays.
Discrete structure rules for validating molecular structures are usually limited to fulfillment of the octet rule or similar simple deterministic heuristics. We propose a model, inspired by language modeling from natural language processing, with the ability to learn from a collection of undirected molecular graphs, en…
Advanced GNNs improve molecular generation models.
problem Generating complete graphs with multiple nodes and edges based on labels.
method Replaced standard GNNs with more expressive GNNs in autoregressive and one-shot generation models.
result Advanced GNNs can improve performance of graph generative models, but expressiveness is not a necessity.
Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecules into continuous vectors in the latent space and then decode the vectors into molecules under the variational autoencoder (VAE) framework.…
A new unpooling layer enhances graph generation in molecular models.
problem Efficient graph generation for complex models like molecules.
method Trainable unpooling layer that enlarges and restructures graphs.
result The unpooling layer improves graph generation in molecular models.
MFNs parameterize non-local interactions through matrix equivariant functions, improving graph neural network performance.
problem Challenges in modeling non-local interactions in graphs, such as oversmoothing and oversquashing.
method Matrix Function Neural Networks (MFNs) using resolvent expansions for non-local interactions.
result Achieves state-of-the-art performance in graph benchmarks and captures intricate non-local interactions.
This paper develops a Bayesian procedure for estimation and forecasting of the volatility of multivariate time series. The foundation of this work is the matrix-variate dynamic linear model, for the volatility of which we adopt a multiplicative stochastic evolution, using Wishart and singular multivariate beta distribu…
Enhances graph neural networks with structural message-passing for better generalization.
problem Limited representation power and inability to learn basic graph topological properties.
method Proposes a framework that includes a one-hot encoding of nodes and parametrized message and update functions ensuring permutation equivariance.
result Achieves state-of-the-art results on molecular graph regression on the ZINC dataset.
A Graph Neural Network model for generating molecular graphs.
problem Designing new drug molecules efficiently and cost-effectively.
method Sequential molecular graph generator based on Graph Neural Networks.
result The model can generate molecular graphs without overfitting and outperforms existing methods.
A new HOM model improves forecasting of Indian base metal prices.
problem Improving accuracy in predicting base metal prices in the Indian market.
method A Higher Order Markovian (HOM) model with varying order based on market delay.
result The HOM model consistently outperforms the standard Markovian model in forecasting.
In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for…
The assessment of co-movement among metals is crucial to better understand the behaviors of the metal prices and the interactions with others that affect the changes in prices. In this study, both Wavelet Analysis and VARMA (Vector Autoregressive Moving Average) models are utilized. First, Multiple Wavelet Coherence (M…
Molecule optimization is about generating molecule Y with more desirable properties based on an input molecule X. The state-of-the-art approaches partition the molecules into a large set of substructures S and grow the new molecule structure by iteratively predicting which substructure from S to add. However, s…
We propose a simple auto-encoder framework for molecule generation. The molecular graph is first encoded into a continuous latent representation z, which is then decoded back to a molecule. The encoding process is easy, but the decoding process remains challenging. In this work, we introduce a simple two-step decodin…
New framework extends graph neural networks by improving expressiveness and space efficiency.
problem Limitations of existing graph neural networks, particularly in expressive power and space complexity.
method Proposed (k,t)-FWL+, a flexible and powerful framework that combines (k,t)-FWL and k-FWL+. result Demonstrated N2-FWL, a practical and theoretically sound instance of (k,t)-FWL+, achieving record-breaking results on ZINC-Subset. Enhances GNNs to better capture local graph structures.
problem Limited expressiveness of GNNs due to star-shaped message passing.
method Extends local aggregation to subgraph patterns using GNN encoders.
result Significantly improved performance on graph ML tasks.
Dependent MMD coresets help compare multiple related datasets.
problem Comparing multiple related datasets for insights into model generalization.
method Dependent MMD coresets for collections of datasets.
result Dependent MMD coresets facilitate comparison and understanding of multiple related datasets.
SCARY dataset generates complex causal scenarios for causality research.
problem Lack of complexity in existing causal datasets.
method Synthetic dataset with 40 scenarios, three seeds, and two data generation mechanisms.
result Provides a valuable resource for realistic causal discovery.
MusPy is a toolkit for symbolic music generation, providing tools for dataset management and analysis.
problem Facilitating the creation and analysis of symbolic music datasets.
method Development of an open-source Python library (MusPy) with features for dataset management, data I/O, preprocessing, and model evaluation. Demonstrated through statistical analysis and cross-dataset generalizability experiments.
result MusPy's dataset analysis reveals varying degrees of cross-genre representation across different music datasets.
In this paper, we propose a data collaboration analysis method for distributed datasets. The proposed method is a centralized machine learning while training datasets and models remain distributed over some institutions. Recently, data became large and distributed with decreasing costs of data collection. If we can cen…
StyleDiff compares unlabeled datasets using disentangled image spaces.
problem Mismatches between development and real-world datasets lead to inaccurate predictions.
method Uses disentangled image spaces and focuses on attributes to compare datasets.
result Accurately detects and presents differences between datasets.
In this paper, we propose a novel method for generating a synthetic dataset obeying Gaussian distribution. Compared to the commonly used benchmark datasets with unknown distribution, the synthetic dataset has an explicit distribution, i.e., Gaussian distribution. Meanwhile, it has the same characteristics as the benchm…
New framework assesses graph-learning datasets for better evaluation.
problem Insufficient evaluation of graph-learning datasets and methods.
method Introduces Rings framework for dataset ablations and proposes performance separability and mode complementarity measures.
result Demonstrates utility of Rings framework for graph-learning dataset evaluation.
This paper introduces a new dataset called "ToyADMOS" designed for anomaly detection in machine operating sounds (ADMOS). To the best our knowledge, no large-scale datasets are available for ADMOS, although large-scale datasets have contributed to recent advancements in acoustic signal processing. This is because anoma…
In this paper, we disseminate a new handwritten digits-dataset, termed Kannada-MNIST, for the Kannada script, that can potentially serve as a direct drop-in replacement for the original MNIST dataset. In addition to this dataset, we disseminate an additional real world handwritten dataset (with 10k images), which we …
In this paper, we introduce the Fairness GAN, an approach for generating a dataset that is plausibly similar to a given multimedia dataset, but is more fair with respect to protected attributes in allocative decision making. We propose a novel auxiliary classifier GAN that strives for demographic parity or equality of …
MTL method uses unlabeled data with pseudo labels to improve classification with disjoint datasets.
problem Improving classification performance with disjoint labeled datasets using unlabeled data.
method Proposes MTL-SA method to select and augment unlabeled data with confident pseudo labels and close distribution to labeled data.
result Extensive experiments show the effectiveness of MTL-SA method in improving classification performance.
The study examines dataset usage patterns in machine learning research.
problem Lack of attention to dataset dynamics in machine learning research.
method Analysis of dataset usage patterns across machine learning subcommunities and time periods (2015-2020).
result Increasing concentration on fewer and fewer datasets, significant adoption from other tasks, and concentration across the field on datasets introduced by elite institutions.
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.
This paper presents the recently published Cerema AWP (Adverse Weather Pedestrian) dataset for various machine learning tasks and its exports in machine learning friendly format. We explain why this dataset can be interesting (mainly because it is a greatly controlled and fully annotated image dataset) and present base…
Two large medical dialogue datasets for improving healthcare.
problem Improving healthcare through better dialogue systems.
method Building two large-scale medical dialogue datasets: MedDialog-EN and MedDialog-CN.
result The datasets are the largest medical dialogue datasets to date.
Dataset distillation is a method for reducing dataset sizes by learning a small number of synthetic samples containing all the information of a large dataset. This has several benefits like speeding up model training, reducing energy consumption, and reducing required storage space. Currently, each synthetic sample is …
New framework transforms labeled datasets for various machine learning tasks.
problem Lack of principled methods to transform labeled datasets.
method Wasserstein gradient flows in probability space for optimization of data-generating distributions.
result Framework can impose constraints, adapt for transfer learning, or re-purpose models.
KIP meta-learning compresses datasets significantly.
problem Training data size and quality issues in machine learning.
method Kernel Inducing Points (KIP) for dataset compression.
result Significant reduction in dataset size with similar model performance.
Elastic co-clustering improves clustering of single-cell genomic data.
problem Improving clustering performance of single-cell genomic datasets.
method Elastic coupled co-clustering in an unsupervised transfer learning framework.
result Our algorithm significantly improves clustering performance over traditional methods.
Combines datasets to improve model fitting with small sample sizes.
problem Improving model performance with limited samples from at least one dataset.
method Proposes a novel framework called Combine datasets based on Imputation (ComImp) and PCA-ComImp for combining datasets with missing data.
result Significant improvement in model accuracy, especially with small datasets and when combined with transfer learning.
BIOMRC dataset improves MRC performance, especially for non-experts.
problem Improving machine reading comprehension in biomedical texts.
method Developed a new dataset and tested two neural models, along with a BERT-based model.
result BERT-based model outperforms all other methods and reaches expert-level accuracy.
An efficient learner is one who reuses what they already know to tackle a new problem. For a machine learner, this means understanding the similarities amongst datasets. In order to do this, one must take seriously the idea of working with datasets, rather than datapoints, as the key objects to model. Towards this goal…
The study improves theoretical understanding of using multiple synthetic datasets for better model accuracy.
problem Lack of theoretical understanding of using multiple synthetic datasets for supervised learning.
method Derive bias-variance decompositions for multiple synthetic datasets settings.
result A simple rule of thumb to select the appropriate number of synthetic datasets.
This paper introduces a new Urban Point Cloud Dataset for Automatic Segmentation and Classification acquired by Mobile Laser Scanning (MLS). We describe how the dataset is obtained from acquisition to post-processing and labeling. This dataset can be used to learn classification algorithm, however, given that a great a…
New benchmarks for offline RL from diverse datasets.
problem Measuring progress in offline RL due to lack of suitable benchmarks.
method Developed benchmarks tailored for offline RL, focusing on diverse dataset properties.
result Revealed deficiencies in existing offline RL algorithms.
Dataset pruning is the process of removing sub-optimal tuples from a dataset to improve the learning of a machine learning model. In this paper, we compared the performance of different algorithms, first on an unpruned dataset and then on an iteratively pruned dataset. The goal was to understand whether an algorithm (s…
New dataset for industrial machine malfunction detection with domain shifts.
problem Challenges in detecting anomalies due to domain shifts in industrial sounds.
method Created a dataset with domain shifts for five types of industrial machines.
result Significant performance differences between source and target domains.
A new method distills datasets more efficiently and effectively.
problem Achieving competitive performance on test data with a small synthetic dataset.
method Tackles dataset distillation as a bilevel optimization problem, introduces RaT-BPTT to stabilize gradients and speed up optimization.
result Establishes new state-of-the-art performance across various benchmarks.
Develops efficient algorithm for distilling supervised and offline RL datasets.
problem Creating synthetic datasets for supervised and offline RL models to match training data performance.
method An efficient algorithm based on matching losses without model training, using randomly sampled regressors.
result Synthetic datasets derived with ildeO(d2) sampled regressors match MSE loss of bounded linear models on training data. OGB provides diverse graph datasets for robust ML research.
problem Challenges in scalable and robust graph machine learning.
method Unified evaluation protocol, diverse datasets, and automated pipeline.
result Significant scalability and generalization challenges identified.