相关论文: Accelerating Moment Tensor Potentials through Post…

Prompt tuning is a parameter-efficient tuning (PETuning) method for utilizing pre-trained models (PTMs) that simply prepends a soft prompt to the input and only optimizes the prompt to adapt PTMs to downstream tasks. Although it is…

We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials (MLIP) software package. PRAPs provides an…

The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…

We present a technique for speeding up the convergence of value iteration for partially observable Markov decisions processes (POMDPs). The underlying idea is similar to that behind modified policy iteration for fully observable Markov…

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…

Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…

Parameter-efficient fine-tuning (PEFT) techniques have emerged to address overfitting and high computational costs associated with fully fine-tuning in self-supervised learning. Mainstream PEFT methods add a few trainable parameters while…

Machine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic simulations to complex systems. However, a priori feature…

Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the…

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…

As a few large-scale pre-trained models become the major choices of various applications, new challenges arise for model pruning, e.g., can we avoid pruning the same model from scratch for every downstream task? How to reuse the pruning…

Despite the superior performance, it is challenging to deploy foundation models or large language models (LLMs) due to their massive parameters and computations. While pruning is a promising technique to reduce model size and accelerate the…

Tensor networks (TNs) enable compact representations of large tensors through shared parameters. Their use in probabilistic modeling is particularly appealing, as probabilistic tensor networks (PTNs) allow for tractable computation of…

This paper focuses on channel pruning for semantic segmentation networks. Previous methods to compress and accelerate deep neural networks in the classification task cannot be straightforwardly applied to the semantic segmentation network…

As deep neural networks are growing in size and being increasingly deployed to more resource-limited devices, there has been a recent surge of interest in network pruning methods, which aim to remove less important weights or activations of…

Determinantal Point Processes (DPPs) are a family of probabilistic models that have a repulsive behavior, and lend themselves naturally to many tasks in machine learning where returning a diverse set of objects is important. While there are…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Convolutional Neural Networks (CNNs) have a large number of parameters and take significantly large hardware resources to compute, so edge devices struggle to run high-level networks. This paper proposes a novel method to reduce the…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…