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Large Language Models (LLMs) display strikingly different generalization behaviors: supervised fine-tuning (SFT) often narrows capability, whereas reinforcement-learning (RL) tuning tends to preserve it. The reasons behind this divergence…

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability.…

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

Large language models (LLMs) have become the cornerstone of modern AI. However, the existing paradigm of next-token prediction fundamentally limits their ability to form coherent, high-level concepts, making it a critical barrier to…

Our work demonstrates that large language model (LLM) pre-trained on texts can not only solve pure math word problems, but also physics word problems, whose solution requires calculation and inference based on prior physical knowledge. We…

Logical reasoning consistently plays a fundamental and significant role in the domains of knowledge engineering and artificial intelligence. Recently, Large Language Models (LLMs) have emerged as a noteworthy innovation in natural language…

Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…

Human cognition exhibits systematic compositionality, the algebraic ability to generate infinite novel combinations from finite learned components, which is the key to understanding and reasoning about complex logic. In this work, we…

Large language models (LLMs) have demonstrated strong reasoning and tool-use capabilities, yet they often fail in real-world tool-interactions due to incorrect parameterization, poor tool selection, or misinterpretation of user intent.…

This position paper argues that large language model (LLM) reasoning should be studied as latent-state trajectory formation rather than as faithful surface chain-of-thought (CoT). This matters because claims about faithfulness,…

While large language models (LLMs) have demonstrated remarkable reasoning capabilities, they often struggle with complex tasks that require specific thinking paradigms, such as divide-and-conquer and procedural deduction, \etc Previous…

Large Language Models (LLMs), such as Generative Pre-trained Transformers (GPTs) are revolutionizing the generation of human-like text, producing contextually relevant and syntactically correct content. Despite challenges like biases and…

Large Language Models (LLMs) excel at understanding natural language but struggle with explicit commonsense reasoning. A recent trend of research suggests that the combination of LLM with robust symbolic reasoning systems can overcome this…

The growing trend of Large Language Models (LLM) development has attracted significant attention, with models for various applications emerging consistently. However, the combined application of Large Language Models with semantic…

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Large Language Models (LLMs) have revo lutionized natural language processing Natural Language Processing (NLP), with Chat Generative Pre-trained Transformer (ChatGPT) standing out as a notable exampledue to its advanced capabilities and…

Conventional predictive modeling of parametric relationships in manufacturing processes is limited by the subjectivity of human expertise and intuition on the one hand and by the cost and time of experimental data generation on the other…

Prompt learning is a new paradigm in the Natural Language Processing (NLP) field which has shown impressive performance on a number of natural language tasks with common benchmarking text datasets in full, few-shot, and zero-shot…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Since the launch of ChatGPT, a powerful AI Chatbot developed by OpenAI, large language models (LLMs) have made significant advancements in both academia and industry, bringing about a fundamental engineering paradigm shift in many areas.…