相关论文: The Automated Discovery of Kinetic Rate Models -- …

Artificial intelligence is continuously seeking novel challenges and benchmarks to effectively measure performance and to advance the state-of-the-art. In this paper we introduce KANDY, a benchmarking framework that can be used to generate…

Language-conditioned robotic skills make it possible to apply the high-level reasoning of Large Language Models (LLMs) to low-level robotic control. A remaining challenge is to acquire a diverse set of fundamental skills. Existing…

Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…

Fine-tuning large language models (LLMs) with high-quality knowledge has been shown to enhance their performance effectively. However, there is a paucity of research on the depth of domain-specific knowledge comprehension by LLMs and the…

Generative artificial intelligence models learn probability distributions from data and produce novel samples that capture the salient properties of their training sets. Proteins are particularly attractive for such approaches given their…

Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…

Since the advent of large language models (LLMs), prompt engineering has been a crucial step for eliciting desired responses for various Natural Language Processing (NLP) tasks. However, prompt engineering remains an impediment for end…

Optimization algorithms are core methods by which machine learning models iteratively minimize loss functions, update parameters, learn from data, and improve performance. Momentum SGD and AdamW represent two important optimization…

The development of edge computing places critical demands on energy-efficient model deployment for multiple-input multiple-output (MIMO) detection tasks. Deploying deep unfolding models such as PGD-Nets and ADMM-Nets into…

Accurate low dimension chemical kinetic models for methane are an essential component in the design of efficient gas turbine combustors. Kinetic models coupled to computational fluid dynamics (CFD) provide quick and efficient ways to test…

Retrieval-Augmented Generation (RAG) systems are increasingly evolving into agentic architectures where large language models autonomously coordinate multi-step reasoning, dynamic memory management, and iterative retrieval strategies.…

Discovering nonlinear differential equations that describe system dynamics from empirical data is a fundamental challenge in contemporary science. Here, we propose a methodology to identify dynamical laws by integrating denoising techniques…

Retrieval-Augmented Generation (RAG) enables large language models (LLMs) to access broader knowledge sources, yet factual inconsistencies persist due to noise in retrieved documents-even with advanced retrieval methods. We demonstrate that…

Causal discovery for dynamical systems poses a major challenge in fields where active interventions are infeasible. Most methods used to investigate these systems and their associated benchmarks are tailored to deterministic,…

Discovering the underlying dynamics of complex systems from data is an important practical topic. Constrained optimization algorithms are widely utilized and lead to many successes. Yet, such purely data-driven methods may bring about…

Autonomous Cyber-Physical Systems must often operate under uncertainties like sensor degradation and shifts in the operating conditions, which increases its operational risk. Dynamic Assurance of these systems requires designing runtime…

The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and…

Industrial anomaly generation is a crucial method for alleviating the data scarcity problem in anomaly detection tasks. Most existing anomaly synthesis methods rely on single-step generation mechanisms, lacking complex reasoning and…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

Emerging reasoning models hold promise for automating scientific discovery. However, their training is hindered by a critical supervision gap: experimental outcomes are abundant, whereas intermediate reasoning steps are rarely documented at…