El Agente Quntur: A research collaborator agent for quantum chemistry

Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

El Agente Estructural: An Artificially Intelligent Molecular Editor

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 mimics how human experts directly manipulate molecular systems in three dimensions by integrating a comprehensive set of domain-informed tools and vision-language models. This design enables precise control over atomic or functional group replacements, atomic connectivity, and stereochemistry without the need to rebuild extensive core molecular frameworks. Through a series of representative case studies, we demonstrate that Estructural enables chemically meaningful geometry manipulation across a wide range of real-world scenarios. These include site-selective functionalization, ligand binding, ligand exchange, stereochemically controlled structure construction, isomer interconversion, fragment-level structural analysis, image-guided generation of structures from schematic reaction mechanisms, and mechanism-driven geometry generation and modification. These examples illustrate how multimodal reasoning, when combined with specialized geometry-aware tools, supports interactive and context-aware molecular modelling beyond structure generation. Looking forward, the integration of Estructural into El Agente Quntur, an autonomous multi-agent quantum chemistry platform, enhances its capabilities by adding sophisticated tools for the generation and editing of three-dimensional structures.

Mitigating Spatial Disparity in Urban Prediction Using Residual-Aware Spatiotemporal Graph Neural Networks: A Chicago Case Study

Urban prediction tasks, such as forecasting traffic flow, temperature, and crime rates, are crucial for efficient urban planning and management. However, existing Spatiotemporal Graph Neural Networks (ST-GNNs) often rely solely on accuracy, overlooking spatial and demographic disparities in their predictions. This oversight can lead to imbalanced resource allocation and exacerbate existing inequities in urban areas. This study introduces a Residual-Aware Attention (RAA) Block and an equality-enhancing loss function to address these disparities. By adapting the adjacency matrix during training and incorporating spatial disparity metrics, our approach aims to reduce local segregation of residuals and errors. We applied our methodology to urban prediction tasks in Chicago, utilizing a travel demand dataset as an example. Our model achieved a 48% significant improvement in fairness metrics with only a 9% increase in error metrics. Spatial analysis of residual distributions revealed that models with RAA Blocks produced more equitable prediction results, particularly by reducing errors clustered in central regions. Attention maps demonstrated the model's ability to dynamically adjust focus, leading to more balanced predictions. Case studies of various community areas in Chicago further illustrated the effectiveness of our approach in addressing spatial and demographic disparities, supporting more balanced and equitable urban planning and policy-making.

Multi-Generative Agent Collective Decision-Making in Urban Planning: A Case Study for Kendall Square Renovation

In this study, we develop a multiple-generative agent system to simulate community decision-making for the redevelopment of Kendall Square's Volpe building. Drawing on interviews with local stakeholders, our simulations incorporated varying degrees of communication, demographic data, and life values in the agent prompts. The results revealed that communication among agents improved collective reasoning, while the inclusion of demographic and life values led to more distinct opinions. These findings highlight the potential application of AI in understanding complex social interactions and decision-making processes, offering valuable insights for urban planning and community engagement in diverse settings like Kendall Square.

Fairness-Enhancing Vehicle Rebalancing in the Ride-hailing System

The rapid growth of the ride-hailing industry has revolutionized urban transportation worldwide. Despite its benefits, equity concerns arise as underserved communities face limited accessibility to affordable ride-hailing services. A key issue in this context is the vehicle rebalancing problem, where idle vehicles are moved to areas with anticipated demand. Without equitable approaches in demand forecasting and rebalancing strategies, these practices can further deepen existing inequities. In the realm of ride-hailing, three main facets of fairness are recognized: algorithmic fairness, fairness to drivers, and fairness to riders. This paper focuses on enhancing both algorithmic and rider fairness through a novel vehicle rebalancing method. We introduce an approach that combines a Socio-Aware Spatial-Temporal Graph Convolutional Network (SA-STGCN) for refined demand prediction and a fairness-integrated Matching-Integrated Vehicle Rebalancing (MIVR) model for subsequent vehicle rebalancing. Our methodology is designed to reduce prediction discrepancies and ensure equitable service provision across diverse regions. The effectiveness of our system is evaluated using simulations based on real-world ride-hailing data. The results suggest that our proposed method enhances both accuracy and fairness in forecasting ride-hailing demand, ultimately resulting in more equitable vehicle rebalancing in subsequent operations. Specifically, the algorithm developed in this study effectively reduces the standard deviation and average customer wait times by 6.48% and 0.49%, respectively. This achievement signifies a beneficial outcome for ride-hailing platforms, striking a balance between operational efficiency and fairness.

Large Language Models for Travel Behavior Prediction

Travel behavior prediction is a fundamental task in transportation demand management. The conventional methods for travel behavior prediction rely on numerical data to construct mathematical models and calibrate model parameters to represent human preferences. Recent advancement in large language models (LLMs) has shown great reasoning abilities to solve complex problems. In this study, we propose to use LLMs to predict travel behavior with prompt engineering without data-based parameter learning. Specifically, we carefully design our prompts that include 1) task description, 2) travel characteristics, 3) individual attributes, and 4) guides of thinking with domain knowledge, and ask the LLMs to predict an individual's travel behavior and explain the results. We select the travel mode choice task as a case study. Results show that, though no training samples are provided, LLM-based predictions have competitive accuracy and F1-score as canonical supervised learning methods such as multinomial logit, random forest, and neural networks. LLMs can also output reasons that support their prediction. However, though in most of the cases, the output explanations are reasonable, we still observe cases that violate logic or with hallucinations.