相关论文: An Extendable Cloud-Native Alloy Property Explorer

Incorporating Machine Learning (ML) into material property prediction has become a crucial step in accelerating materials discovery. A key challenge is the severe lack of training data, as many properties are too complicated to calculate…

Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Simulating object dynamics from real-world perception shows great promise for digital twins and robotic manipulation but often demands labor-intensive measurements and expertise. We present a fully automated Real2Sim pipeline that generates…

Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and unbalanced…

LLM agents have shown strong performance across a wide range of complex tasks, including interactive environments that require long-horizon decision making. But these agents cannot learn on the fly at test time. Self-evolving agents address…

Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop…

First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…

Benchmarking and comparing performance of a scientific simulation across hardware platforms is a complex task. When the simulation in question is constructed with an asynchronous, many-task (AMT) runtime offloading work to GPUs, the task…

This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…

Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted…

Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…

Accelerating the discovery of mechanical properties in combinatorial materials requires autonomous experimentation that accounts for both instrument behavior and experimental cost. Here, an automated nanoindentation (AE-NI) framework is…