相关论文: Accelerating Moment Tensor Potentials through Post…

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,…

Many recent works have shown trainability plays a central role in neural network pruning -- unattended broken trainability can lead to severe under-performance and unintentionally amplify the effect of retraining learning rate, resulting in…

We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…

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…

In this paper we test two strategies to improving the accuracy of machine-learning potentials, namely adding more fitting parameters thus making use of large volumes of available quantum-mechanical data, and adding a charge-equilibration…

The development of machine learning interatomic potentials faces a critical computational bottleneck with the generation and labeling of useful training datasets. We present a novel application of determinantal point processes (DPPs) to the…

Prompt tuning, in which a base pretrained model is adapted to each task via conditioning on learned prompt vectors, has emerged as a promising approach for efficiently adapting large language models to multiple downstream tasks. However,…

The introduction of modern Machine Learning Potentials (MLP) has led to a paradigm change in the development of potential energy surfaces for atomistic simulations. By providing efficient access to energies and forces, they allow to perform…

As large language models (LLMs) become increasingly powerful, the sequential nature of autoregressive generation creates a fundamental throughput bottleneck that limits the practical deployment. While Multi-Token Prediction (MTP) has…

Multi-token prediction (MTP) is a recently proposed pre-training objective for language models. Rather than predicting only the next token (NTP), MTP predicts the next $k$ tokens at each prediction step, using multiple prediction heads. MTP…

High-dimensional tensor models are notoriously computationally expensive to train. We present a meta-learning algorithm, MMT, that can significantly speed up the process for spatial tensor models. MMT leverages the property that spatial…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…

A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…

Machine learning potentials (MLPs) offer efficient and accurate material simulations, but constructing the reference ab initio database remains a significant challenge, particularly for catalyst-adsorbate systems. Training an MLP with a…

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Current structural pruning methods face two significant limitations: (i) they often limit pruning to finer-grained levels like channels, making aggressive parameter reduction challenging, and (ii) they focus heavily on parameter and FLOP…

Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

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…