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).
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.
Model learns molecular structures from graphs without explicit rules.
problem Learning molecular structures from graphs without explicit rules.
method Adapted Transformer model for undirected molecular graphs.
result Transformer model can learn complex molecular structures.
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.
CORE optimizes molecules by copying or generating substructures, improving accuracy.
problem Inaccurate substructure prediction in molecule optimization.
method Copy & Refine (CORE) strategy combining scaffolding tree generation and adversarial training.
result Significant improvement in various molecule optimization metrics.
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.
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…
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.
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.
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.
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…
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.
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…
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.
Benchmarking graph neural networks for diverse datasets.
problem Quantifying progress in graph neural networks.
method Diverse graph collection, fair model comparison, open-source framework.
result Benchmark framework has spurred interest in graph positional encoding.
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.
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.