Related papers: LLM-Augmented Chemical Synthesis and Design Decisi…

Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…

Retrosynthetic planning is a fundamental task in organic chemistry, yet remains challenging due to its combinatorial complexity. To address this, conventional approaches typically rely on hybrid frameworks that combine single-step…

Large Language Models (LLMs) have exhibited an impressive capability to perform reasoning tasks, especially if they are encouraged to generate a sequence of intermediate steps. Reasoning performance can be improved by suitably combining…

While large language models (LLMs) have demonstrated impressive performance in question-answering tasks, their performance is limited when the questions require knowledge that is not included in the model's training data and can only be…

Large language models (LLMs) have rapidly evolved from text generators into powerful problem solvers. Yet, many open tasks demand critical thinking, multi-source, and verifiable outputs, which are beyond single-shot prompting or standard…

With the rapid evolution of global autonomous driving technology, the demand for its core sensing hardware, Light Detection and Ranging (LiDAR), is escalating. As the light source part of the LiDAR system, lasers, particularly the…

Retrieval-augmented large language models (LLMs) leverage relevant content retrieved by information retrieval systems to generate correct responses, aiming to alleviate the hallucination problem. However, existing retriever-responder…

Effective document reranking is essential for improving search relevance across diverse applications. While Large Language Models (LLMs) excel at reranking due to their deep semantic understanding and reasoning, their high computational…

Large Language Models (LLMs) have succeeded remarkably in various natural language processing (NLP) tasks, yet their reasoning capabilities remain a fundamental challenge. While LLMs exhibit impressive fluency and factual recall, their…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

Material selection is a crucial step in conceptual design due to its significant impact on the functionality, aesthetics, manufacturability, and sustainability impact of the final product. This study investigates the use of Large Language…

Building effective machine learning (ML) workflows to address complex tasks is a primary focus of the Automatic ML (AutoML) community and a critical step toward achieving artificial general intelligence (AGI). Recently, the integration of…

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…

Large language models (LLMs) have significantly benefited from training on diverse, high-quality task-specific data, leading to impressive performance across a range of downstream applications. Current methods often rely on human-annotated…

High-level synthesis (HLS) allows hardware designers to create hardware designs with high-level programming languages like C/C++/OpenCL, which greatly improves hardware design productivity. However, existing HLS flows require programmers'…

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

The use of generative artificial intelligence (AI) models is becoming ubiquitous in many fields. Though progress continues to be made, general purpose large language AI models (LLM) show a tendency to deliver creative answers, often called…

Schema matching is a crucial task in data integration, involving the alignment of a source schema with a target schema to establish correspondence between their elements. This task is challenging due to textual and semantic heterogeneity,…

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is…

Recent advances in Chain-of-Thought (CoT) prompting have substantially improved the reasoning capabilities of Large Language Models (LLMs). However, these methods often suffer from overthinking, leading to unnecessarily lengthy or redundant…