Related papers: On the equivalence of molecular graph convolution …
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be decoupled from their numerical bottlenecks? Previous attempts…
Large machine learning models based on Convolutional Neural Networks (CNNs) with rapidly increasing number of parameters, trained with massive amounts of data, are being deployed in a wide array of computer vision tasks from self-driving…
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…
The effective representation, precessing, analysis, and visualization of large-scale structured data over graphs are gaining a lot of attention. So far most of the literature has focused on real-valued signals. However, signals are often…
Convolutional Neural Networks (CNNs) have been very successful at solving a variety of computer vision tasks such as object classification and detection, semantic segmentation, activity understanding, to name just a few. One key enabling…
Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish…
Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using…
The performance of decoders in Quantum Error Correction (QEC) is key to realizing practical quantum computers. In recent years, Graph Neural Networks (GNNs) have emerged as a promising approach, but their training methodologies are not yet…
Representing and learning from graphs is essential for developing effective machine learning models tailored to non-Euclidean data. While Graph Neural Networks (GNNs) strive to address the challenges posed by complex, high-dimensional graph…
Convolutional Neural Networks (CNNs) achieve impressive performance in a wide variety of fields. Their success benefited from a massive boost when very deep CNN models were able to be reliably trained. Despite their merits, CNNs fail to…
Graph neural networks (GNNs) are a class of neural networks that allow to efficiently perform inference on data that is associated to a graph structure, such as, e.g., citation networks or knowledge graphs. While several variants of GNNs…
The neural network and quantum computing are both significant and appealing fields, with their interactive disciplines promising for large-scale computing tasks that are untackled by conventional computers. However, both developments are…
Towards developing effective and efficient brain-computer interface (BCI) systems, precise decoding of brain activity measured by electroencephalogram (EEG), is highly demanded. Traditional works classify EEG signals without considering the…
Convolutional neural networks (CNNs) can be applied to graph similarity matching, in which case they are called graph CNNs. Graph CNNs are attracting increasing attention due to their effectiveness and efficiency. However, the existing…
We introduce HyperDiffusionFields (HyDiF), a framework that models 3D molecular conformers as continuous fields rather than discrete atomic coordinates or graphs. At the core of our approach is the Molecular Directional Field (MDF), a…
Graph Convolutional Neural Networks (GCNN) are becoming a preferred model for data processing on irregular domains, yet their analysis and principles of operation are rarely examined due to the black box nature of NNs. To this end, we…
Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling…
Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…
Graph Convolutional Networks (GCNs) and their variants have experienced significant attention and have become the de facto methods for learning graph representations. GCNs derive inspiration primarily from recent deep learning approaches,…
Combinatorial and topological structures, such as graphs, simplicial complexes, and cell complexes, form the foundation of geometric and topological deep learning (GDL and TDL) architectures. These models aggregate signals over such…