The widespread adoption of cloud-based proprietary large language models (LLMs) has introduced significant challenges, including operational dependencies, privacy concerns, and the necessity of continuous internet connectivity. In this work, we introduce an LLMOps pipeline, “LlamaDuo”, for the seamless migration of knowledge and abilities from service-oriented LLMs to smaller, locally manageable models. This pipeline is crucial for ensuring service continuity in the presence of operational failures, strict privacy policies, or offline requirements. Our LlamaDuo involves fine-tuning a small language model against the service LLM using a synthetic dataset generated by the latter. If the performance of the fine-tuned model falls short of expectations, it is automatically improved through additional fine-tuning using extra similar data generated by the service LLM. This multi-turn process guarantees that the smaller model can eventually match or even surpass the service LLM’s capabilities in specific downstream tasks, offering a practical and scalable solution for managing AI deployments in constrained environments. Extensive experiments with leading-edge LLMs are conducted to demonstrate the effectiveness, adaptability, and affordability of LlamaDuo across various downstream tasks. Our pipeline implementation is available at https://github.com/deep-diver/llamaduo.

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However, generating valid molecules using representations like SMILES is challenging for LLMs in few-shot settings. In this work, we explore how LLMs can generate 100% valid molecules. We evaluate whether LLMs can use SELFIES, a representation where every string corresponds to a valid molecule, for valid molecule generation but find that LLMs perform worse with SELFIES than with SMILES. We then examine LLMs’ ability to correct invalid SMILES and find their capacity limited. Finally, we introduce SmiSelf, a cross-chemical language framework for invalid SMILES correction. SmiSelf converts invalid SMILES to SELFIES using grammatical rules, leveraging SELFIES’ mechanisms to correct the invalid SMILES. Experiments show that SmiSelf ensures 100% validity while preserving molecular characteristics and maintaining or even enhancing performance on other metrics. SmiSelf helps expand LLMs’ practical applications in biomedicine and is compatible with all SMILES-based generative models. Code is available at https://github.com/wentao228/SmiSelf.

Multimodal large language models (MLLMs) have enabled GUI agents to interact with operating systems by grounding language into spatial actions. Despite their promising performance, these models frequently exhibit hallucinations—systematic localization errors that compromise reliability. We propose a fine-grained evaluation framework that categorizes model predictions into four distinct types, revealing nuanced failure modes beyond traditional accuracy metrics. To better quantify model uncertainty, we introduce the Peak Sharpness Score (PSS), a metric that evaluates the alignment between semantic continuity and logits distribution in coordinate prediction. Building on this insight, we further propose Context-Aware Cropping, a training-free technique that improves model performance by adaptively refining input context. Extensive experiments demonstrate that our framework and methods provide actionable insights and enhance the interpretability and robustness of GUI agent behavior.

Large Language Models prompting, such as using in-context demonstrations, is a mainstream technique for invoking LLMs to perform high-performance and solid complex reasoning (e.g., mathematical reasoning, commonsense reasoning), and has the potential for further human-machine collaborative scientific findings. However, current LLMs are delicate and elusive in prompt words and styles. And there is an unseen gap between LLM understanding and human-written prompts. This paper introduces AlignedCoT, an LLM-acquainted prompting technique that includes proficient “native-speaking” in in-context learning for the LLMs. Specifically, it achieves consistent and correct step-wise prompts in zero-shot scenarios by progressively probing, refining, and formatting the LLM chain of thoughts so that free from handcrafted few-shot demonstrations while maintaining the prompt quality. We conduct experiments on mathematical reasoning and commonsense reasoning. We find that LLMs with AlignedCoT perform significantly superior to them with human-crafted demonstrations. We further apply AlignedCoT for rewriting the GSM8k training set, resulting in a GSM8k-Align dataset. We observe its benefits for retrieval augmented generation.