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Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

We study the problem of fine-tuning a language model (LM) for a target task by optimally using the information from $n$ auxiliary tasks. This problem has broad applications in NLP, such as targeted instruction tuning and data selection in…

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…

The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory datasets derived from Density Functional Theory (DFT). These…

Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…

Training of general-purpose machine learning interatomic potentials (MLIPs) relies on large datasets with properties usually computed with density functional theory (DFT). A pre-requisite for accurate MLIPs is that the DFT data are well…

For decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurate methods in this domain are rooted in first-principles…

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…

Pretrained Language Models (PLMs) have advanced Natural Language Processing (NLP) tasks significantly, but finetuning PLMs on low-resource datasets poses significant challenges such as instability and overfitting. Previous methods tackle…

Text-rich graphs, which exhibit rich textual information on nodes and edges, are prevalent across a wide range of real-world business applications. Large Language Models (LLMs) have demonstrated remarkable abilities in understanding text,…

An adaptive physics-inspired model design strategy for machine-learning interatomic potentials (MLIPs) is proposed. This strategy relies on iterative reconfigurations of composite models from single-term models, followed by a unified…

The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

Click-through rate (CTR) prediction plays as a core function module in various personalized online services. The traditional ID-based models for CTR prediction take as inputs the one-hot encoded ID features of tabular modality, which…

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,…

Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials…

Parameter-Efficient Fine-Tuning (PEFT) is a popular class of techniques that strive to adapt large models in a scalable and resource-efficient manner. Yet, the mechanisms underlying their training performance and generalization remain…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…