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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Author

Xiao-Jun Yao

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Open access Sep 2026

Task-adaptive multimodal molecular representations for structure-sensitive property prediction

Structure-sensitive properties (SSPs), including activity cliffs and chirality-dependent properties, challenge molecular machine learning because small structural perturbations can cause abrupt property changes and invalidate smooth structure–property assumptions. Here, we present CAMF (Chirality- and Activity-cliff-aw...

Shaolong Lin, Si-Long Zhai, Shi-Hang Wang et al. · 0 citations
Open access Aug 2026

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

This work proposes MF‐Net, a unified hierarchical multiscale fusion framework that integrates sequence‐, atomic‐, and fragment‐level representations to model drug–target interactions across complementary scales and demonstrates strong early enrichment across multiple virtual screening datasets.

Shuo Liu, Xiang Zhang, Haixia Feng et al. · 0 citations
Review Open access 2026

Physics-informed deep learning: A new paradigm for macromolecular recognition and rational protein design

By delineating how physics-based priors synergize with data-driven representation learning, this review provides a comprehensive roadmap for generating physically plausible and thermodynamically stable therapeutics, ultimately accelerating the transition of computationally designed molecules from in silico blueprints t...

Hao-Bo Xie, Hao Wang, Xiao-Jun Yao et al. · 0 citations
Aug 2026

CoCoBind: Consistency-Contrastive Multitask Learning for RNA–Ligand Interaction and Binding Site Prediction

CoBind is presented, a multitask deep learning framework that jointly predicts RNA–compound interactions and nucleotide-level binding-site probabilities within a unified architecture and provides complementary nucleotide-level binding-site localization, supporting a site-aware view of RNA–ligand recognition under distr...

Shihang Wang, Lin Wang, Wei Zhao et al. · 0 citations

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