Generative Replica-Exchange: A Flow-based Framework for Accelerating Replica Exchange Simulations

Replica exchange (REX) is one of the most widely used enhanced sampling methodologies, yet its efficiency is limited by the requirement for a large number of intermediate temperature replicas. Here we present Generative Replica Exchange (GREX), which integrates deep generative models into the REX framework to eliminate this temperature ladder. Drawing inspiration from reservoir replica exchange (res-REX), GREX utilizes trained normalizing flows to generate high-temperature configurations on demand and map them directly to the target distribution using the potential energy as a constraint, without requiring target-temperature training data. This approach reduces production simulations to a single replica at the target temperature while maintaining thermodynamic rigor through Metropolis exchange acceptance. We validate GREX on three benchmark systems of increasing complexity, highlighting its superior efficiency and practical applicability for molecular simulations.

Reasoning Is All You Need for Urban Planning AI

AI has proven highly successful at urban planning analysis -- learning patterns from data to predict future conditions. The next frontier is AI-assisted decision-making: agents that recommend sites, allocate resources, and evaluate trade-offs while reasoning transparently about constraints and stakeholder values. Recent breakthroughs in reasoning AI -- CoT prompting, ReAct, and multi-agent collaboration frameworks -- now make this vision achievable. This position paper presents the Agentic Urban Planning AI Framework for reasoning-capable planning agents that integrates three cognitive layers (Perception, Foundation, Reasoning) with six logic components (Analysis, Generation, Verification, Evaluation, Collaboration, Decision) through a multi-agents collaboration framework. We demonstrate why planning decisions require explicit reasoning capabilities that are value-based (applying normative principles), rule-grounded (guaranteeing constraint satisfaction), and explainable (generating transparent justifications) -- requirements that statistical learning alone cannot fulfill. We compare reasoning agents with statistical learning, present a comprehensive architecture with benchmark evaluation metrics, and outline critical research challenges. This framework shows how AI agents can augment human planners by systematically exploring solution spaces, verifying regulatory compliance, and deliberating over trade-offs transparently -- not replacing human judgment but amplifying it with computational reasoning capabilities.