Related papers: DREAMS: Density Functional Theory Based Research E…

The rapid advancement of large language models (LLMs) has driven the development of agentic systems capable of autonomously performing complex tasks. Despite their impressive capabilities, LLMs remain constrained by their internal knowledge…

High-resolution remote sensing imagery increasingly contains dense clusters of tiny objects, the detection of which is extremely challenging due to severe mutual occlusion and limited pixel footprints. Existing detection methods typically…

Vision-Language Models (VLMs) show promise for autonomous driving, yet their struggle with hallucinations, inefficient reasoning, and limited real-world validation hinders accurate perception and robust step-by-step reasoning. To overcome…

Large language model (LLM)-based agents are increasingly used to solve complex tasks involving tool use, such as web browsing, code execution, and data analysis. However, current evaluation benchmarks do not adequately assess their ability…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Agents built on large language models (LLMs) have excelled in turn-by-turn human-AI collaboration but struggle with simultaneous tasks requiring real-time interaction. Latency issues and the challenge of inferring variable human strategies…

Vision language models (VLMs) can flexibly address various vision tasks through text interactions. Although successful in semantic understanding, state-of-the-art VLMs including GPT-5 still struggle in understanding 3D from 2D inputs. On…

Large Language Models (LLMs) have achieved state-of-the-art performance on a broad range of Natural Language Processing (NLP) tasks, including document processing and code generation. Autoregressive Language Models (ARMs), which generate…

Droplet-based microfluidic devices have substantial promise as cost-effective alternatives to current assessment tools in biological research. Moreover, machine learning models that leverage tabular data, including input design parameters…

The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…

While recent Large Vision-Language Models (LVLMs) exhibit strong multimodal reasoning abilities, they often produce ungrounded or hallucinated responses because they rely too heavily on linguistic priors instead of visual evidence. This…

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Large language models (LLMs) have shown promising first-order logic (FOL) reasoning capabilities with applications in various areas. However, their effectiveness in complex mathematical reasoning involving multi-step FOL deductions is still…

Recent advances in large Vision-Language Models (VLMs) have exhibited strong reasoning capabilities on complex visual tasks by thinking with images in their Chain-of-Thought (CoT), which is achieved by actively invoking tools to analyze…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…

Large Language Model (LLM)-empowered multi-agent systems extend the cognitive boundaries of individual agents through disciplined collaboration and interaction, while constructing these systems often requires labor-intensive manual designs.…

Multi-agent systems built on Large Language Models (LLMs) show exceptional promise for complex collaborative problem-solving, yet they face fundamental challenges stemming from context window limitations that impair memory consistency, role…

Since the advent of Large Language Models (LLMs), various research based on such models have maintained significant academic attention and impact, especially in AI and robotics. In this paper, we propose a multi-agent framework with LLMs to…

With rapid progress in deep learning, neural networks have been widely used in scientific research and engineering applications as surrogate models. Despite the great success of neural networks in fitting complex systems, two major…

The rapid growth of AI has fueled the expansion of accelerator- or GPU-based data centers. However, the rising operational energy consumption has emerged as a critical bottleneck and a major sustainability concern. Dynamic Voltage and…