Liujia Yang

Zhuo Yang, Yeyun Chen, Jiaqing Xie et al.

Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame both tasks as sequential, tool-guided decisions and introduce MolAct, an agentic reinforcement learning framework that employs a two-stage training paradigm: first building editing capability, then optimizing properties while reusing the learned editing behaviors. To the best of our knowledge, this is the first work to formalize molecular design as an Agentic Reinforcement Learning problem, where an LLM agent learns to interleave reasoning, tool-use, and molecular optimization. The framework enables agents to interact in multiple turns, invoking chemical tools for validity checking, property assessment, and similarity control, and leverages their feedback to refine subsequent edits. We instantiate the MolAct framework to train two model families: MolEditAgent for molecular editing tasks and MolOptAgent for molecular optimization tasks. In molecular editing, MolEditAgent-7B delivers 100, 95, and 98 valid add, delete, and substitute edits, outperforming strong closed "thinking" baselines such as DeepSeek-R1; MolEditAgent-3B approaches the performance of much larger open "thinking" models like Qwen3-32B-think. In molecular optimization, MolOptAgent-7B (trained on MolEditAgent-7B) surpasses the best closed "thinking" baseline (e.g., Claude 3.7) on LogP and remains competitive on solubility, while maintaining balanced performance across other objectives. These results highlight that treating molecular design as a multi-step, tool-augmented process is key to reliable and interpretable improvements.

Qiao Sun, Liujia Yang, Minghao Ma et al.

Aspect Sentiment Triplet Extraction (ASTE) is a burgeoning subtask of fine-grained sentiment analysis, aiming to extract structured sentiment triplets from unstructured textual data. Existing approaches to ASTE often complicate the task with additional structures or external data. In this research, we propose a novel tagging scheme and employ a contrastive learning approach to mitigate these challenges. The proposed approach demonstrates comparable or superior performance in comparison to state-of-the-art techniques, while featuring a more compact design and reduced computational overhead. Notably, even in the era of Large Language Models (LLMs), our method exhibits superior efficacy compared to GPT 3.5 and GPT 4 in a few-shot learning scenarios. This study also provides valuable insights for the advancement of ASTE techniques within the paradigm of large language models.

Liujia Yang, Zhuo Yang, Jiaqing Xie et al.

Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and retrieval-based methods have shown promise, they rely heavily on large corpora of computed spectra and exhibit notable performance drops when applied to experimental measurements. To address these issues, we build NMRSpec, a large-scale corpus of experimental $^1$H and $^{13}$C spectra mined from chemical literature, and propose NMRTrans, which models spectra as unordered peak sets and aligns the model's inductive bias with the physical nature of NMR. To our best knowledge, NMRTrans is the first NMR Transformer trained solely on large-scale experimental spectra and achieves state-of-the-art performance on experimental benchmarks, improving Top-10 Accuracy over the strongest baseline by +17.82 points (61.15% vs. 43.33%), and underscoring the importance of experimental data and structure-aware architectures for reliable NMR structure elucidation.

Qiao Sun, Liujia Yang, Minghao Ma et al.

Aspect Sentiment Triplet Extraction (ASTE) aims to co-extract the sentiment triplets in a given corpus. Existing approaches within the pretraining-finetuning paradigm tend to either meticulously craft complex tagging schemes and classification heads, or incorporate external semantic augmentation to enhance performance. In this study, we, for the first time, re-evaluate the redundancy in tagging schemes and the internal enhancement in pretrained representations. We propose a method to improve and utilize pretrained representations by integrating a minimalist tagging scheme and a novel token-level contrastive learning strategy. The proposed approach demonstrates comparable or superior performance compared to state-of-the-art techniques while featuring a more compact design and reduced computational overhead. Additionally, we are the first to formally evaluate GPT-4's performance in few-shot learning and Chain-of-Thought scenarios for this task. The results demonstrate that the pretraining-finetuning paradigm remains highly effective even in the era of large language models.