Related papers: PFT: Phonon Fine-tuning for Machine Learned Intera…

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 designed a procedure to train a machine learning interatomic potential (MLIP) at benchmark-quality quantum Monte Carlo (QMC) accuracy. To avoid the complexities of high-quality atomic force determination with the stochastic QMC methods,…

The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…

The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning interatomic potentials (MLIPs) with full Hessians is often…

Previous research has shown that the principal singular vectors of a pre-trained model's weight matrices capture critical knowledge. In contrast, those associated with small singular values may contain noise or less reliable information. As…

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

Despite the massive success of fine-tuning Pre-trained Language Models (PLMs), they remain susceptible to out-of-distribution input. Dataset cartography is a simple yet effective dual-model approach that improves the robustness of…

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…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated effectiveness across diverse atomistic systems but often require fine-tuning for task-specific accuracy. We investigate the fine-tuning of two MACE-based…

Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory…

Parameter-Efficient Fine-Tuning (PEFT) methods achieve performance comparable to Full Fine-Tuning (FFT) while requiring significantly fewer computing resources, making it the go-to choice for researchers. We find that although PEFT can…

While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…

Parameter-efficient fine-tuning (PEFT) has attracted significant attention due to the growth of pre-trained model sizes and the need to fine-tune (FT) them for superior downstream performance. Despite a surge in new PEFT methods, a…

Fine-tuning pretrained language models (LMs) without making any architectural changes has become a norm for learning various language downstream tasks. However, for non-language downstream tasks, a common practice is to employ task-specific…

First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…

Parameter-efficient fine-tuning (PEFT) is a highly effective approach for adapting large pre-trained models to downstream tasks with minimal computational overhead. At the core, PEFT methods freeze most parameters and only trains a small…

Pre-trained language models (PLMs) have ignited a surge in demand for effective fine-tuning techniques, particularly in low-resource domains and languages. Active learning (AL), a set of algorithms designed to decrease labeling costs by…

Adapting pre-trained foundation models for diverse downstream tasks is a core practice in artificial intelligence. However, the wide range of tasks and high computational costs make full fine-tuning impractical. To overcome this,…

Parameter-efficient fine-tuning (PEFT) of pre-trained language models has recently demonstrated remarkable achievements, effectively matching the performance of full fine-tuning while utilizing significantly fewer trainable parameters, and…

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…