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Recent large language models (LLMs) achieve strong performance in generating promising reasoning paths for complex tasks. However, despite powerful generation ability, LLMs remain weak at verifying their own answers, revealing a persistent…

In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chemical databases. However, as SMILES strings are the most…

Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural…

Although recent advances in quantum machine learning (QML) offer significant potential for enhancing generative models, particularly in molecular design, a large array of classical approaches still face challenges in achieving high fidelity…

Large language models (LLMs), especially when instruction-tuned for chat, have become part of our daily lives, freeing people from the process of searching, extracting, and integrating information from multiple sources by offering a…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

Large Language Models (LLMs) are increasingly applied to medical imaging tasks, including image interpretation and synthetic image generation. However, these models often produce hallucinations, which are confident but incorrect outputs…

We explore the ability of large language models (LLMs) to engage in subtle deception through strategically phrasing and intentionally manipulating information. This harmful behavior can be hard to detect, unlike blatant lying or…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Large Language Models (LLMs) have shown increasing potential in automating model-driven software engineering tasks, particularly in generating models conforming to Domain Specific Languages (DSLs) from natural language. While most existing…

Large Language Models (LLMs) have demonstrated strong performance across various natural language processing tasks, yet their proficiency in mathematical reasoning remains a key challenge. Addressing the gap between natural and mathematical…

Progress in image generation raises significant public security concerns. We argue that fake image detection should not operate as a "black box". Instead, an ideal approach must ensure both strong generalization and transparency. Recent…

Large language models (LLMs) have shown remarkable capabilities in automated code generation. While effective for mainstream languages, they may underperform on less common or domain-specific languages, prompting companies to develop…

Large language models (LLMs) have shown significant potential in scientific disciplines such as biomedicine, particularly in hypothesis generation, where they can analyze vast literature, identify patterns, and suggest research directions.…

Large language models (LLM) have revolutionized the processing of natural language. Although first benchmarks of the process modeling abilities of LLM are promising, it is currently under debate to what extent an LLM can generate good…

We present MeshLLM, a novel framework that leverages large language models (LLMs) to understand and generate text-serialized 3D meshes. Our approach addresses key limitations in existing methods, including the limited dataset scale when…

Code generation with large language models (LLMs), often termed vibe coding, is increasingly adopted in production but fails to ensure code quality, particularly in security (e.g., SQL injection vulnerabilities) and maintainability (e.g.,…

Large language models (LLMs) have demonstrated remarkable capabilities, but their outputs can sometimes be unreliable or factually incorrect. To address this, we introduce Self Logits Evolution Decoding (SLED), a novel decoding framework…

Large Language Models (LLMs) have gained considerable traction within the Software Engineering (SE) community, impacting various SE tasks from code completion to test generation, from program repair to code summarization. Despite their…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…