Molecular property prediction is fundamental to drug discovery and materials science, yet existing models suffer from limited interpretability and poor cross-task generalization. Without explainable chemical rationales, accurate predictions alone are insufficient for guiding costly downstream experiments. We propose MppReasoner, a multimodal large language model that incorporates verifiable chemical reasoning for molecular property prediction. Built on Qwen2.5-VL-7B-Instruct, MppReasoner integrates 2D molecular images with SMILES strings through a two-stage training strategy: supervised fine-tuning (SFT) on 16,000 expert-guided reasoning trajectories, followed by Reinforcement Learning from Principle-Guided Rewards (RLPGR). RLPGR applies rule-based rewards verified by RDKit to evaluate chemical principle usage, structural analysis, and logical consistency, providing objective feedback without human preference labels. Experiments across 8 benchmark datasets show that MppReasoner outperforms the strongest baseline by 2.95% and 5.49% on in-distribution and out-of-distribution tasks, respectively. Beyond predictive accuracy, MppReasoner generates chemically grounded reasoning traces, with expert evaluation confirming high reasoning quality across three assessed dimensions. Code is available at https://github.com/Jesse-zjx/MPPReasoner.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling – experimental procedure prediction – is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited by insufficient training data and their inability to utilize textual information, undermining their applicability in real-world applications. In this work, we propose ReLM, a novel framework that leverages the chemical knowledge encoded in language models (LMs) to assist GNNs, thereby enhancing the accuracy of real-world chemical reaction predictions. To further enhance the model’s robustness and interpretability, we incorporate the confidence score strategy, enabling the LMs to self-assess the reliability of their predictions. Our experimental results demonstrate that ReLM improves the performance of state-of-the-art GNN-based methods across various chemical reaction datasets, especially in out-of-distribution settings. Codes are available at https://github.com/syr-cn/ReLM.