cs.AI updates on arXiv.org 3小时前
Learning from B Cell Evolution: Adaptive Multi-Expert Diffusion for Antibody Design via Online Optimization
index_new5.html
../../../zaker_core/zaker_tpl_static/wap/tpl_guoji1.html

 

本文提出一种基于生物启发和在线元学习的抗体设计框架,通过多专家协同迭代优化,实现针对不同抗原的个性化优化策略,显著提升抗体设计效率和质量。

arXiv:2508.02834v1 Announce Type: cross Abstract: Recent advances in diffusion models have shown remarkable potential for antibody design, yet existing approaches apply uniform generation strategies that cannot adapt to each antigen's unique requirements. Inspired by B cell affinity maturation, where antibodies evolve through multi-objective optimization balancing affinity, stability, and self-avoidance, we propose the first biologically-motivated framework that leverages physics-based domain knowledge within an online meta-learning system. Our method employs multiple specialized experts (van der Waals, molecular recognition, energy balance, and interface geometry) whose parameters evolve during generation based on iterative feedback, mimicking natural antibody refinement cycles. Instead of fixed protocols, this adaptive guidance discovers personalized optimization strategies for each target. Our experiments demonstrate that this approach: (1) discovers optimal SE(3)-equivariant guidance strategies for different antigen classes without pre-training, preserving molecular symmetries throughout optimization; (2) significantly enhances hotspot coverage and interface quality through target-specific adaptation, achieving balanced multi-objective optimization characteristic of therapeutic antibodies; (3) establishes a paradigm for iterative refinement where each antibody-antigen system learns its unique optimization profile through online evaluation; (4) generalizes effectively across diverse design challenges, from small epitopes to large protein interfaces, enabling precision-focused campaigns for individual targets.

Fish AI Reader

Fish AI Reader

AI辅助创作,多种专业模板,深度分析,高质量内容生成。从观点提取到深度思考,FishAI为您提供全方位的创作支持。新版本引入自定义参数,让您的创作更加个性化和精准。

FishAI

FishAI

鱼阅,AI 时代的下一个智能信息助手,助你摆脱信息焦虑

联系邮箱 441953276@qq.com

相关标签

抗体设计 扩散模型 多目标优化 生物启发
相关文章