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Atomistic simulation methods have evolved through successive computational levels, each building upon more fundamental approaches: from quantum mechanics to density functional theory (DFT), and subsequently, to machine learning interatomic…

Parameter-efficient fine-tuning (PEFT) reduces the training cost of full-parameter fine-tuning for large language models (LLMs) by training only a small set of task-specific parameters while freezing the pretrained backbone. However,…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

Large-scale foundation models, including neural network interatomic potentials (NIPs) in computational materials science, have demonstrated significant potential. However, despite their success in accelerating atomistic simulations, NIPs…

With the advent of the era of foundation models, pre-training and fine-tuning have become common paradigms. Recently, parameter-efficient fine-tuning has garnered widespread attention due to its better balance between the number of…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

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…

Training large language models (LLMs) efficiently while preserving model quality poses significant challenges, particularly with subbyte precision supported by state-of-the-art GPUs. Current mixed-precision training approaches either apply…

Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

Interatomic potentials (IPs) with wide elemental coverage and high accuracy are powerful tools for high-throughput materials discovery. While the past few years witnessed the development of multiple new universal IPs that cover wide ranges…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been…

Finetuning language models (LMs) is crucial for adapting the models to downstream data and tasks. However, full finetuning is usually costly. Existing work, such as parameter-efficient finetuning (PEFT), often focuses on \textit{how to…

Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and…

Due to the limited availability of data, existing few-shot learning methods trained from scratch fail to achieve satisfactory performance. In contrast, large-scale pre-trained models such as CLIP demonstrate remarkable few-shot and…

Graph network-based simulators (GNS) have demonstrated strong potential for learning particle-based physics (such as fluids, deformable solids, and granular flows) while generalizing to unseen geometries due to their inherent inductive…