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Temporal Point Processes (TPPs) are often used to represent the sequence of events ordered as per the time of occurrence. Owing to their flexible nature, TPPs have been used to model different scenarios and have shown applicability in…

The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…

Graph neural networks have recently emerged as a very effective framework for processing graph-structured data. These models have achieved state-of-the-art performance in many tasks. Most graph neural networks can be described in terms of…

We present a physically-motivated topology of a deep neural network that can efficiently infer extensive parameters (such as energy, entropy, or number of particles) of arbitrarily large systems, doing so with O(N) scaling. We use a form of…

In many real-world applications, fully-differentiable RNNs such as LSTMs and GRUs have been widely deployed to solve time series learning tasks. These networks train via Backpropagation Through Time, which can work well in practice but…

In the recent application of scientific modeling, machine learning models are largely applied to facilitate computational simulations of fluid systems. Rotation symmetry is a general property for most symmetric fluid systems. However, in…

Recent years have seen rapid advances in the data-driven analysis of dynamical systems based on Koopman operator theory and related approaches. On the other hand, low-rank tensor product approximations -- in particular the tensor train (TT)…

Graph Neural Networks (GNNs) have demonstrated strong performance in graph mining tasks due to their message-passing mechanism, which is aligned with the homophily assumption that adjacent nodes exhibit similar behaviors. However, in many…

We introduce tensor field neural networks, which are locally equivariant to 3D rotations, translations, and permutations of points at every layer. 3D rotation equivariance removes the need for data augmentation to identify features in…

Determinantal Point Processes (DPPs) are probabilistic models over all subsets a ground set of $N$ items. They have recently gained prominence in several applications that rely on "diverse" subsets. However, their applicability to large…

Constructing fast and accurate surrogate models is a key ingredient for making robust predictions in many topics. We introduce a new model, the Multiparameter Eigenvalue Problem (MEP) emulator. The new method connects emulators and can make…

Moment Tensor Potentials (MTPs) are machine-learning interatomic potentials whose basis functions are typically selected using a level-based scheme that is data-agnostic. We introduce a post-training, cost-aware pruning strategy that…

Nowadays, with the availability of massive amount of trade data collected, the dynamics of the financial markets pose both a challenge and an opportunity for high frequency traders. In order to take advantage of the rapid, subtle movement…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Message passing is a fundamental procedure for graph neural networks in the field of graph representation learning. Based on the homophily assumption, the current message passing always aggregates features of connected nodes, such as the…

Sampling-based model predictive control (MPC) offers strong performance in nonlinear and contact-rich robotic tasks, yet often suffers from poor exploration due to locally greedy sampling schemes. We propose \emph{Model Tensor Planning}…

Bayesian neural networks (BNNs) offer the potential for reliable uncertainty quantification and interpretability, which are critical for trustworthy AI in high-stakes domains. However, existing methods often struggle with issues such as…

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows…

Large Language Models (LLMs) have achieved impressive performance across diverse tasks but continue to struggle with learning transitive relations, a cornerstone for complex planning. To address this issue, we investigate the Multi-Token…

Transformers rely on both content-based and position-based addressing mechanisms to make predictions, but existing positional encoding techniques often diminish the effectiveness of position-based addressing. Many current methods enforce…