相关论文: Force-Aware Neural Tangent Kernels for Scalable an…

Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…

We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike conventional MLIPs that fix the cutoff radius during training, FCL…

Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

A major factor in the success of deep neural networks is the use of sophisticated architectures rather than the classical multilayer perceptron (MLP). Residual networks (ResNets) stand out among these powerful modern architectures. Previous…

Empirical neural tangent kernels (eNTKs) can provide a good understanding of a given network's representation: they are often far less expensive to compute and applicable more broadly than infinite width NTKs. For networks with O output…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…

The recent discovery of the equivalence between infinitely wide neural networks (NNs) in the lazy training regime and Neural Tangent Kernels (NTKs) (Jacot et al., 2018) has revived interest in kernel methods. However, conventional wisdom…

A primary advantage of neural networks lies in their feature learning characteristics, which is challenging to theoretically analyze due to the complexity of their training dynamics. We propose a new paradigm for studying feature learning…

An informal observation, made by several authors, is that the adaptive design of a Markov transition kernel has the flavour of a reinforcement learning task. Yet, to-date it has remained unclear how to actually exploit modern reinforcement…

A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…

Contrastive learning is a paradigm for learning representations from unlabelled data that has been highly successful for image and text data. Several recent works have examined contrastive losses to claim that contrastive models effectively…

Vision-Language Models (VLMs), such as CLIP, have achieved impressive zero-shot recognition performance but remain highly susceptible to adversarial perturbations, posing significant risks in safety-critical scenarios. Previous…

Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…

A soft tree is an actively studied variant of a decision tree that updates splitting rules using the gradient method. Although soft trees can take various architectures, their impact is not theoretically well known. In this paper, we…

Despite their prevalence in deep-learning communities, over-parameterized models convey high demands of computational costs for proper training. This work studies the fine-grained, modular-level learning dynamics of over-parameterized…

The study of deep neural networks (DNNs) in the infinite-width limit, via the so-called neural tangent kernel (NTK) approach, has provided new insights into the dynamics of learning, generalization, and the impact of initialization. One key…

The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Multiple Kernel Learning, or MKL, extends (kernelized) SVM by attempting to learn not only a classifier/regressor but also the best kernel for the training task, usually from a combination of existing kernel functions. Most MKL methods seek…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…