From Blind Guess to Informed Judgment: Teaching LLMs to Evaluate Materials by Building Knowledge-Augmented Preference Signals

As candidate generation and high-throughput experimentation advance, the primary bottleneck in materials discovery is shifting from property prediction to making reliable evaluations among massive candidate sets. We propose a Knowledge-Augmented Preference Signals Framework, MaterEval, that automatically produces, for the same candidate, two evaluations: an informed judgment that follows expert rules and provides supporting evidence, and a rule-removed blind guess. By pairing the two evaluations as preference data, we guide general-purpose large language models (LLMs), originally lacking materials-specific criteria, from intuitive judgment toward reliable evaluation supported by explicit evidence. To balance throughput, cost, and reliability, we further introduce a fast-slow reasoning scheme that decouples large-scale rapid screening from in-depth review on a small subset. Using high-entropy alloy (HEA) assessment as a case study, we show that, without external retrieval and relying solely on internalized capabilities, small open-source LLMs achieve substantial gains in accuracy, conclusion consistency, and evidence discrimination, approaching the performance of rule-based closed-source LLMs. These results demonstrate that expert rules can be systematically transformed into learnable preference signals, enabling a low-cost and deployable evaluation module for autonomous materials discovery loops.

BEYOND DIALOGUE: A Profile-Dialogue Alignment Framework Towards General Role-Playing Language Model

The rapid advancement of large language models (LLMs) has revolutionized role-playing, enabling the development of general role-playing models. However, current role-playing training has two significant issues: (I) Using a predefined role profile to prompt dialogue training for specific scenarios usually leads to inconsistencies and even conflicts between the dialogue and the profile, resulting in training biases. (II) The model learns to imitate the role based solely on the profile, neglecting profile-dialogue alignment at the sentence level. In this work, we propose a simple yet effective framework called BEYOND DIALOGUE, designed to overcome these hurdles. This framework innovatively introduces "beyond dialogue" tasks to align dialogue with profile traits based on each specific scenario, thereby eliminating biases during training. Furthermore, by adopting an innovative prompting mechanism that generates reasoning outcomes for training, the framework allows the model to achieve fine-grained alignment between profile and dialogue at the sentence level. The aforementioned methods are fully automated and low-cost. Additionally, the integration of automated dialogue and objective evaluation methods forms a comprehensive framework, paving the way for general role-playing. Experimental results demonstrate that our model excels in adhering to and reflecting various dimensions of role profiles, outperforming most proprietary general and specialized role-playing baselines. All code and datasets are available at https://github.com/yuyouyu32/BeyondDialogue.