相关论文: Augmentation of Universal Potentials for Broad App…

By pretraining on trillions of tokens, an LLM gains the capability of text generation. However, to enhance its utility and reduce potential harm, SFT and alignment are applied sequentially to the pretrained model. Because SFT and alignment…

An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…

We propose $\textbf{UniDG}$, a novel and $\textbf{Uni}$fied framework for $\textbf{D}$omain $\textbf{G}$eneralization that is capable of significantly enhancing the out-of-distribution generalization performance of foundation models…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

Deep artificial neural networks require a large corpus of training data in order to effectively learn, where collection of such training data is often expensive and laborious. Data augmentation overcomes this issue by artificially inflating…

With the increasing size of Deep Neural Network (DNN) models, the high memory space requirements and computational complexity have become an obstacle for efficient DNN implementations. To ease this problem, using reduced-precision…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

We develop a minimax rate analysis to describe the reason that deep neural networks (DNNs) perform better than other standard methods. For nonparametric regression problems, it is well known that many standard methods attain the minimax…

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom…

Neural ordinary differential equations (NODEs) is an invertible neural network architecture promising for its free-form Jacobian and the availability of a tractable Jacobian determinant estimator. Recently, the representation power of NODEs…

Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

Machine learning models are intrinsically vulnerable to domain shift between training and testing data, resulting in poor performance in novel domains. Domain generalization (DG) aims to overcome the problem by leveraging multiple source…

Research has shown that deep neural networks contain significant redundancy, and thus that high classification accuracy can be achieved even when weights and activations are quantized down to binary values. Network binarization on FPGAs…

A new global approach in the study of duality transformations is introduced. The geometrical structure of complex line bundles is generalized to higher order U(1) bundles which are classified by quantized charges and duality maps are…

Accurate prediction of diverse chemical properties is crucial for advancing molecular design and materials discovery. Here we present a versatile approach that uses the intermediate information of a universal neural network potential as a…

Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces (PESs) very accurately at a fraction of computational cost.…

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that are pre-trained on diverse materials datasets, providing…

In this paper, we explain the universal approximation capabilities of deep residual neural networks through geometric nonlinear control. Inspired by recent work establishing links between residual networks and control systems, we provide a…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…