相关论文: El Agente Quntur: A research collaborator agent fo…
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…
Quantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and computational perspectives, due to the exponential growth of…
Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties prior to experimental validation. Despite their impact, the…
We present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecular generation or editing via generative models, Estructural…
AI for science promises to accelerate the discovery process. The advent of large language models (LLMs) and agentic workflows enables the expediting of a growing range of scientific tasks. However, most of the current generation of agentic…
This paper explores the intersection of quantum computing and agentic AI by examining how quantum technologies can enhance the capabilities of autonomous agents, and, conversely, how agentic AI can support the advancement of quantum…
Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…
We introduce QiboAgent, a reference implementation designed to serve as a practitioner's guideline for developing specialized coding assistants in Quantum Computing middleware. Addressing the limitations in scientific software development…
Noisy Intermediate-Scale Quantum (NISQ) devices have begun to exhibit early quantum advantages on classically intractable problems, spanning physics simulations to Gaussian boson sampling. Yet, realizing these benefits remains challenging…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Large language models (LLMs) have achieved remarkable outcomes in complex problems, including math, coding, and analyzing large amounts of scientific reports. Yet, few works have explored the potential of LLMs in quantum computing. The most…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…
Recent advances in large language models have enabled AI systems to achieve expert-level performance on domain-specific scientific tasks, yet these systems remain narrow and handcrafted. We introduce SciAgent, a unified multi-agent system…
The transition from optical identification of 2D quantum materials to practical device fabrication requires dynamic reasoning beyond the detection accuracy. While recent domain-specific Multimodal Large Language Models (MLLMs) successfully…