Tianyi Xu
Publications
Logos: An evolvable reasoning engine for rational molecular design
The discovery and design of functional molecules remain central challenges across chemistry,biology, and materials science. While recent advances in machine learning have accelerated molecular property prediction and candidate generation, existing models tend to excel either in physical fidelity without transparent reasoning, or in flexible reasoning without guarantees of chemical validity. This imbalance limits the reliability of artificial intelligence systems in real scientific design workflows.Here we present Logos, a compact molecular reasoning model that integrates multi-step logical reasoning with strict chemical consistency. Logos is trained using a staged strategy that first exposes the model to explicit reasoning examples linking molecular descriptions to structural decisions, and then progressively aligns these reasoning patterns with molecular representations. In a final training phase, chemical rules and invariants are incorporated directly into the optimization objective, guiding the model toward chemically valid outputs. Across multiple benchmark datasets, Logos achieves strong performance in both structural accuracy and chemical validity, matching or surpassing substantially larger general-purpose language models while operating with a fraction of their parameters. Beyond benchmark evaluation, the model exhibits stable behaviour in molecular optimization tasks involving multiple, potentially conflicting constraints. By explicitly exposing intermediate reasoning steps, Logos enables human inspection and assessment of the design logic underlying each generated structure. These results indicate that jointly optimizing for reasoning structure and physical consistency offers a practical pathway toward reliable and interpretable AI systems for molecular science, supporting closer integration of artificial intelligence into scientific discovery processes.
MGSM-Pro: A Simple Strategy for Robust Multilingual Mathematical Reasoning Evaluation
Large language models have made substantial progress in mathematical reasoning. However, benchmark development for multilingual evaluation has lagged behind English in both difficulty and recency. Recently, GSM-Symbolic showed a strong evidence of high variance when models are evaluated on different instantiations of the same question; however, the evaluation was conducted only in English. In this paper, we introduce MGSM-Pro, an extension of MGSM dataset with GSM-Symbolic approach. Our dataset provides five instantiations per MGSM question by varying names, digits and irrelevant context. Evaluations across nine languages reveal that many low-resource languages suffer large performance drops when tested on digit instantiations different from those in the original test set. We further find that some proprietary models, notably Gemini 2.5 Flash and GPT-4.1, are less robust to digit instantiation, whereas Claude 4.0 Sonnet is more robust. Among open models, GPT-OSS 120B and DeepSeek V3 show stronger robustness. Based on these findings, we recommend evaluating each problem using at least five digit-varying instantiations to obtain a more robust and realistic assessment of math reasoning.