Related papers: PFT: Phonon Fine-tuning for Machine Learned Intera…
Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…
Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate…
Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…
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…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
Explorations in fine-tuning Vision-Language Models (VLMs), such as Low-Rank Adaptation (LoRA) from Parameter Efficient Fine-Tuning (PEFT), have made impressive progress. However, most approaches rely on explicit weight updates, overlooking…
Driven by the rapid growth of model parameters, parameter-efficient fine-tuning (PEFT) has become essential for adapting large models to diverse downstream tasks under constrained computational resources. Within this paradigm, orthogonal…
Recently, we have observed that Large Multi-modal Models (LMMs) are revolutionizing the way machines interact with the world, unlocking new possibilities across various multi-modal applications. To adapt LMMs for downstream tasks,…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Standard fine-tuning of large pre-trained language models (PLMs) for downstream tasks requires updating hundreds of millions to billions of parameters, and storing a large copy of the PLM weights for every task resulting in increased cost…
Standard fine-tuning of large pre-trained language models (PLMs) for downstream tasks requires updating hundreds of millions to billions of parameters, and storing a large copy of the PLM weights for every task resulting in increased cost…
Supervised fine-tuning (SFT) improves in-domain performance but can degrade out-of-domain (OOD) generalization. Prior work suggests that this degradation is related to changes in dominant singular subspaces of pretrained weight matrices.…
Parameter-Efficient Fine-Tuning (PEFT) methods have gained significant popularity for adapting pre-trained Large Language Models (LLMs) to downstream tasks, primarily due to their potential to significantly reduce memory and computational…
Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transport with $ab$ $initio$ accuracy in pristine and defect-laden…
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…
Pretrained Foundation Models (PFMs) have transformed numerous applications by enabling efficient adaptation to customized tasks. Parameter-Efficient Fine-Tuning (PEFT) has emerged as a resource-efficient alternative to full fine-tuning,…
High-entropy alloys (HEAs) and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct density functional theory…
Parameter-Efficient Fine-tuning (PEFT) facilitates the fine-tuning of Large Language Models (LLMs) under limited resources. However, the fine-tuning performance with PEFT on complex, knowledge-intensive tasks is limited due to the…
Multimodal foundation models are transformative in sequential recommender systems, leveraging powerful representation learning capabilities. While Parameter-efficient Fine-tuning (PEFT) is commonly used to adapt foundation models for…
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…