Related papers: E(n)-Equivariant Cartesian Tensor Passing Potentia…

Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…

While epidemiological modeling is pivotal for informing public health strategies, a fundamental trade-off limits its predictive fidelity: exact stochastic simulations are often computationally intractable for large-scale systems, whereas…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

Hypergraph neural networks (HNNs) using neural networks to encode hypergraphs provide a promising way to model higher-order relations in data and further solve relevant prediction tasks built upon such higher-order relations. However,…

Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states.…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

Machine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant message-passing neural networks, including transformers, achieve…

Hypergraphs are crucial for modelling higher-order interactions in real-world data. Hypergraph neural networks (HNNs) effectively utilise these structures by message passing to generate informative node features for various downstream tasks…

A recently proposed class of machine-learning interatomic potentials --- Moment tensor potentials (MTPs) --- is investigated in this work. MTPs are able to actively select configurations and parametrize the potential on-the-fly. It is shown…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…

Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they often struggle, surpassed by simple heuristics such as Common Neighbor…

Machine learning interatomic potentials (MLIPs) can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice in MLIPs involves the trade-off between invariant and equivariant…

Topological deep learning (TDL) is a rapidly growing field that seeks to leverage topological structure in data and facilitate learning from data supported on topological objects, ranging from molecules to 3D shapes. Most TDL architectures…

Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…

While Graph Neural Networks (GNNs) have proven highly effective at modeling relational data, pairwise connections cannot fully capture multi-way relationships naturally present in complex real-world systems. In response to this, Topological…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

Efficient learning and model compression algorithm for deep neural network (DNN) is a key workhorse behind the rise of deep learning (DL). In this work, we propose a message passing based Bayesian deep learning algorithm called EM-TDAMP to…

In this paper, we introduce the online and streaming MAP inference and learning problems for Non-symmetric Determinantal Point Processes (NDPPs) where data points arrive in an arbitrary order and the algorithms are constrained to use a…

Determinantal point processes (DPPs) have attracted significant attention in machine learning for their ability to model subsets drawn from a large item collection. Recent work shows that nonsymmetric DPP (NDPP) kernels have significant…

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2…