The application of lightweight Large Language Models in rule-based scientific domains remains severely limited by their tendency to mimic linguistic patterns rather than reproduce axiomatic reasoning, causing frequent hallucinations. Here, we show that G-Frame, an adaptive multi-agent framework integrating Bayesian and team game principles, establishes an automated closed-loop for high-quality data synthesis and model training. By forcing the internalization of domain constraints through structured reasoning, we synthesized a specialized corpus of 363,045 chains-of-thought and 199,589 question-answer pairs. The resulting 7B model OmniChem achieves performance parity with GPT 4o mini on custom benchmarks and ChemBench while exhibiting a 79.46% reduction in hallucinations relative to its base architecture. We further demonstrate the advanced capabilities of OmniChem in molecular design and synthesis planning. This work establishes a scalable paradigm utilizing adaptive multi-agents to overcome inherent reasoning deficiencies, offering a feasible pathway for accelerating knowledge discovery in specialized scientific fields.
Runzhe Liu, Biquan Bie, Zihao Wang et al.· 0 citations
Photodynamic therapy (PDT) is a clinically approved therapeutic modality that has demonstrated significant potential for cancer treatment, and triplet photosensitizers (PSs) play a key role in its efficacy. Despite deep learning having emerged as a next-generation tool for material discovery, existing methods mainly target a limited subset of triplet PSs, such as thermally activated delayed fluorescence (TADF) materials, neglecting the critical intersystem crossing (ISC) between the high-lying singlet and triplet states (ΔESnTn). To overcome this limitation, we compiled a comprehensive dataset (∼1.90 × 109) of triplet PSs encompassing various ISC mechanisms. Then, we proposed a novel strategy that incorporates two models: a fragment-based model (Frag-MD) and a character-based model (MD), both integrating a conditional transformer, recurrent neural networks, and reinforcement learning. In silico experiments revealed that the Frag-MD model outperforms the MD model in generating larger conjugated motifs with higher average ring numbers and atom counts; while the MD model generates twice as many unique motifs and excels in novelty and diversity, as evaluated by conditional and MOSES metrics. Therefore, our approach is highly effective for modifying conjugated motifs and designing novel triplet PSs. Notably, the recently reported high-efficiency triplet PSs have been re-identified through ablation experiments using our proposed models, which target ΔESnTn and significantly outperform traditional baselines, achieving a prediction accuracy of 73% versus 4%. Our approach holds the potential to establish a new paradigm for discovering novel PSs applicable in PDT.
Kepeng Chen, Xiaoting Zhang, Jike Wang et al.· Chemical Science· 3 citations