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Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Although LLM agents can leverage tools for complex tasks, they still need memory to maintain cross-turn consistency and accumulate reusable information in long-horizon interactions. However, retrieval-based external memory systems incur low…

Expectation maximization (EM) is a technique for estimating maximum-likelihood parameters of a latent variable model given observed data by alternating between taking expectations of sufficient statistics, and maximizing the expected log…

The growing demand for Large Language Models (LLMs) in applications such as content generation, intelligent chatbots, and sentiment analysis poses considerable challenges for LLM service providers. To efficiently use GPU resources and boost…

While long-context large language models (LLMs) exhibit remarkable document processing capabilities, their prohibitively high training costs often hinder customized applications. To mitigate this issue, we propose \textit{Sequential…

Agentic AI systems built on large language models (LLMs) offer significant potential for automating complex workflows, from software development to customer support. However, LLM agents often underperform due to suboptimal configurations;…

Optimization problems often require domain-specific expertise to design problem-dependent methodologies. Recently, several approaches have gained attention by integrating large language models (LLMs) into genetic algorithms. Building on…

Hyper-parameters are essential and critical for the performance of communication algorithms. However, current hyper-parameters optimization approaches for Warm-Start Particles Swarm Optimization with Crossover and Mutation (WS-PSO-CM)…

Large language models (LLMs) offer substantial promise for text classification in political science, yet their effectiveness often depends on high-quality prompts and exemplars. To address this, we introduce a three-stage framework that…

We present the Linear Complexity Sequence Model (LCSM), a comprehensive solution that unites various sequence modeling techniques with linear complexity, including linear attention, state space model, long convolution, and linear RNN,…

Human decision-making often involves constrained optimization. As LLM agents are deployed to assist with real-world tasks like travel planning, shopping, and scheduling, they must mirror this capability. We introduce COMPASS, a benchmark…

Recent advances in language models opened new opportunities to address complex schema matching tasks. Schema matching approaches have been proposed that demonstrate the usefulness of language models, but they have also uncovered important…

Large Language Model (LLM)-based agents solve complex tasks through iterative reasoning, exploration, and tool-use, a process that can result in long, expensive context histories. While state-of-the-art Software Engineering (SE) agents like…

The optimization of nuclear engineering designs, such as nuclear fuel assembly configurations, involves managing competing objectives like reactivity control and power distribution. This study explores the use of Optimization by Prompting,…

This study explores a novel approach to enhance the performance of Large Language Models (LLMs) through the optimization of input data within prompts. While previous research has primarily focused on refining instruction components and…

Training large language models (LLMs) with synthetic reasoning data has become a popular approach to enhancing their reasoning capabilities, while a key factor influencing the effectiveness of this paradigm is the quality of the generated…

Inference-time scaling has emerged as a powerful technique for enhancing the reasoning performance of Large Language Models (LLMs). However, existing approaches often rely on heuristic strategies for parallel sampling, lacking a principled…

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration…

Running Large Language Models (LLMs) on edge devices is constrained by high compute and memory demands posing a barrier for real-time applications in sectors like healthcare, education, and embedded systems. Current solutions such as…

In many modern LLM applications, such as retrieval augmented generation, prompts have become programs themselves. In these settings, prompt programs are repeatedly called with different user queries or data instances. A big practical…