Lei Huang

Lei Huang, Zheng Yuan, Huihui Yan et al. · tsinghua

Advances in deep generative models shed light on de novo molecule generation with desired properties. However, molecule generation targeted for dual protein targets still faces formidable challenges including protein 3D structure data requisition for model training, auto-regressive sampling, and model generalization for unseen targets. Here, we proposed DiffDTM, a novel conditional structure-free deep generative model based on a diffusion model for dual targets based molecule generation to address the above issues. Specifically, DiffDTM receives protein sequences and molecular graphs as inputs instead of protein and molecular conformations and incorporates an information fusion module to achieve conditional generation in a one-shot manner. We have conducted comprehensive multi-view experiments to demonstrate that DiffDTM can generate drug-like, synthesis-accessible, novel, and high-binding affinity molecules targeting specific dual proteins, outperforming the state-of-the-art (SOTA) models in terms of multiple evaluation metrics. Furthermore, we utilized DiffDTM to generate molecules towards dopamine receptor D2 and 5-hydroxytryptamine receptor 1A as new antipsychotics. The experimental results indicate that DiffDTM can be easily plugged into unseen dual targets to generate bioactive molecules, addressing the issues of requiring insufficient active molecule data for training as well as the need to retrain when encountering new targets.

Jinkun Zhao, Yuanshuai Wang, Xingjian Zhang et al.

With the rapid evolution of artificial intelligence, AIOps has emerged as a prominent paradigm in DevOps. Lots of work has been proposed to improve the performance of different AIOps phases. However, constrained by domain-specific knowledge, a single model can only handle the operation requirement of a specific task,such as log parser,root cause analysis. Meanwhile, combining multiple models can achieve more efficient results, which have been proved in both previous ensemble learning and the recent LLM training domain. Inspired by these works,to address the similar challenges in AIOPS, this paper first proposes a collaboration-of-expert framework(CoE-Ops) incorporating a general-purpose large language model task classifier. A retrieval-augmented generation mechanism is introduced to improve the framework's capability in handling both Question-Answering tasks with high-level(Code,build,Test,etc.) and low-level(fault analysis,anomaly detection,etc.). Finally, the proposed method is implemented in the AIOps domain, and extensive experiments are conducted on the DevOps-EVAL dataset. Experimental results demonstrate that CoE-Ops achieves a 72% improvement in routing accuracy for high-level AIOps tasks compared to existing CoE methods, delivers up to 8% accuracy enhancement over single AIOps models in DevOps problem resolution, and outperforms larger-scale Mixture-of-Experts (MoE) models by up to 14% in accuracy.