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Recent research shows that the following two models are equivalent: (a) infinitely wide neural networks (NNs) trained under l2 loss by gradient descent with infinitesimally small learning rate (b) kernel regression with respect to so-called…

Model Agnostic Meta-Learning (MAML) has emerged as a standard framework for meta-learning, where a meta-model is learned with the ability of fast adapting to new tasks. However, as a double-looped optimization problem, MAML needs to…

Physics-informed Kolmogorov-Arnold Networks (PIKANs), and in particular their Chebyshev-based variants (cPIKANs), have recently emerged as promising models for solving partial differential equations (PDEs). However, their training dynamics…

Adversarial training (AT) is an important and attractive topic in deep learning security, exhibiting mysteries and odd properties. Recent studies of neural network training dynamics based on Neural Tangent Kernel (NTK) make it possible to…

Multiple Kernel Learning (MKL) models combine several kernels in supervised and unsupervised settings to integrate multiple data representations or sources, each represented by a different kernel. MKL seeks an optimal linear combination of…

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…

Contrastive Language-Image Pretraining (CLIP) has achieved remarkable success, leading to rapid advancements in multimodal studies. However, CLIP faces a notable challenge in terms of inefficient data utilization. It relies on a single…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Training machine learning interatomic potentials (MLIPs) on total energies of molecular clusters using differential or transfer learning is becoming a popular route to extend the accuracy of correlated wave-function theory to condensed…

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

The proliferation of Few-Shot Class Incremental Learning (FSCIL) methodologies has highlighted the critical challenge of maintaining robust anti-amnesia capabilities in FSCIL learners. In this paper, we present a novel conceptualization of…

While deep learning has achieved remarkable success across a wide range of applications, its theoretical understanding of representation learning remains limited. Deep neural kernels provide a principled framework to interpret…

Multiple kernel learning (MKL) algorithms combine different base kernels to obtain a more efficient representation in the feature space. Focusing on discriminative tasks, MKL has been used successfully for feature selection and finding the…

Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Physics-informed neural networks (PINNs) are demonstrating remarkable promise in integrating physical models with gappy and noisy observational data, but they still struggle in cases where the target functions to be approximated exhibit…

The Neural Tangent Kernel (NTK) characterizes how a model's state evolves over Gradient Descent. Computing the full NTK matrix is often infeasible, especially for recurrent architectures. Here, we introduce a matrix-free perspective, using…

Head-and-neck cancer (HNC) planning is difficult because multiple critical organs-at-risk (OARs) are close to complex targets. Intensity-modulated carbon-ion therapy (IMCT) offers superior dose conformity and OAR sparing but remains slow…

Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…

Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular…