相关论文: Periodic Graph Transformers for Crystal Material P…

The Transformer architecture has gained growing attention in graph representation learning recently, as it naturally overcomes several limitations of graph neural networks (GNNs) by avoiding their strict structural inductive biases and…

Recently, metamaterials-inspired diffraction gratings (or metagratings) have demonstrated unprecedented efficiency in wavefront manipulation by means of relatively simple structures. Conventional one-dimensional (1D) gratings have a profile…

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…

Architected materials possessing physico-chemical properties adaptable to disparate environmental conditions embody a disruptive new domain of materials science. Fueled by advances in digital design and fabrication, materials shaped into…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

Transformers have been designed for channel acquisition tasks such as channel prediction and other tasks such as precoding, while graph neural networks (GNNs) have been demonstrated to be efficient for learning a multitude of communication…

To improve persistence diagram representation learning, we propose Multiset Transformer. This is the first neural network that utilizes attention mechanisms specifically designed for multisets as inputs and offers rigorous theoretical…

Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

Scattering transforms are non-trainable deep convolutional architectures that exploit the multi-scale resolution of a wavelet filter bank to obtain an appropriate representation of data. More importantly, they are proven invariant to…

Time series analysis finds wide applications in fields such as weather forecasting, anomaly detection, and behavior recognition. Previous methods attempted to model temporal variations directly using 1D time series. However, this has been…

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods,…

One of the main challenges of Topological Data Analysis (TDA) is to extract features from persistent diagrams directly usable by machine learning algorithms. Indeed, persistence diagrams are intrinsically (multi-)sets of points in…

We present a new approach to 3D object representation where a neural network encodes the geometry of an object directly into the weights and biases of a second 'mapping' network. This mapping network can be used to reconstruct an object by…

Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…

Transformers process tokens in parallel but are temporally shallow: at position $t$, each layer attends to key-value pairs computed based on the previous layer, yielding a depth capped by the number of layers. Recurrent models offer…

Temporal Knowledge Graph (TKG) reasoning often involves completing missing factual elements along the timeline. Although existing methods can learn good embeddings for each factual element in quadruples by integrating temporal information,…

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…