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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…

Difficult decision-making problems abound in various disciplines and domains. The proliferation of generative techniques, especially large language models (LLMs), has excited interest in using them for decision support. However, LLMs cannot…

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Large Language Models (LLMs) have significantly advanced artificial intelligence by optimizing traditional Natural Language Processing (NLP) workflows, facilitating their integration into various systems. Many such NLP systems, including…

Despite advancements in MLOps and AutoML, ML development still remains challenging for data scientists. First, there is poor support for and limited control over optimizing and evolving ML models. Second, there is lack of efficient…

Although large language models (LLMs) have shown promise in biomolecule optimization problems, they incur heavy computational costs and struggle to satisfy precise constraints. On the other hand, specialized solvers like LaMBO-2 offer…

Algorithm design is crucial for effective problem-solving across various domains. The advent of Large Language Models (LLMs) has notably enhanced the automation and innovation within this field, offering new perspectives and promising…

Planning in complex environments requires an agent to efficiently query a world model to find a feasible sequence of actions from start to goal. Recent work has shown that Large Language Models (LLMs), with their rich prior knowledge and…

A burgeoning area within reinforcement learning (RL) is the design of sequential decision-making agents centered around large language models (LLMs). While autonomous decision-making agents powered by modern LLMs could facilitate numerous…

Large language models (LLMs) have shown remarkable capabilities, but still struggle with processing extensive contexts, limiting their ability to maintain coherence and accuracy over long sequences. In contrast, the human brain excels at…

Large language models (LLMs) have recently been employed as agents to solve sequential decision-making tasks such as Bayesian optimization and multi-armed bandits (MAB). These works usually adopt an LLM for sequential action selection by…

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

Recently, large language models (LLMs) have achieved huge success in the natural language processing (NLP) field, driving a growing demand to extend their deployment from the cloud to edge devices. However, deploying LLMs on…

Prompt engineering, as an efficient and effective way to leverage Large Language Models (LLM), has drawn a lot of attention from the research community. The existing research primarily emphasizes the importance of adapting prompts to…

Recent work has demonstrated the promise of orchestrating large language models (LLMs) within evolutionary and agentic optimization systems. However, the mechanisms driving these optimization gains remain poorly understood. In this work, we…

While Large Language Models (LLMs) have achieved remarkable success in various fields, the efficiency of training and inference remains a major challenge. To address this issue, we propose SUBLLM, short for Subsampling-Upsampling-Bypass…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Large language models (LLMs) have greatly accelerated the automation of algorithm generation and optimization. However, current methods such as EoH and FunSearch mainly rely on predefined templates and expert-specified functions that focus…

Large Language Models (LLMs) have demonstrated profound impact on Natural Language Processing (NLP) tasks. However, their effective deployment across diverse domains often require domain-specific adaptation strategies, as generic models may…

Large Language Models (LLMs) exhibit world knowledge and inference capabilities, making them powerful tools for various applications. This paper proposes a feedback loop mechanism that leverages these capabilities to tune Evolution…