Shidang Xu | Xu Lab

A Sonochemically Activatable Pro-Molecular Glue for Spatiotemporally Controlled Targeted Protein Degradation

Sun, 30 Aug 2026 00:00:00 +0000

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An electron-density point-cloud framework for robust protein-ligand interaction prediction

Thu, 11 Jun 2026 00:00:00 +0000

Research question

Can an electron-density representation improve binding-affinity prediction when atomic coordinates are uncertain?

How the method works

E-CloudBind combines covalent molecular graphs with point clouds representing ligand electron density and a protein-pocket density proxy. Ligand densities are approximated with GFN2-xTB; pocket clouds use van der Waals-guided Gaussian functions. A heterogeneous graph network combines these features to predict binding affinity.

E-CloudBind: from electron-density representations to binding-affinity prediction.

Figure 2 · Yujian Liu et al., Nature Communications 17, 7424 (2026). © The Author(s) 2026. Full figure reproduced; display size and image format only are adjusted. · Published figure · CC BY 4.0

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What the study shows

The reported tests span crystallographic resolution, experimental and AlphaFold2 structures, and ligand-scaffold, protein-sequence and joint holdouts. They support improved robustness to structural uncertainty. An ablation also finds similar prediction performance using a cheaper Gaussian approximation for ligand clouds.

Scope of the evidence

The model uses prepared three-dimensional structures and predefined pockets. Explicit solvent and polarization effects are omitted, and substantial geometric corruption reduces performance. These results support affinity prediction; mechanistic explanations require independent testing.

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AnyAvatar: High-Fidelity Gaussian Head Avatars under Uncalibrated Camera Settings

Thu, 01 Jan 2026 00:00:00 +0000

Accepted for ACM International Conference on Multimedia (ACM MM) 2026. Proceedings details will be added when available.

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MPFusion-MIL: Morphology-Guided Fusion with Precise Cross-Scale Interaction for Whole Slide Image Analysis

Thu, 01 Jan 2026 00:00:00 +0000

Accepted for ACM International Conference on Multimedia (ACM MM) 2026. Proceedings details will be added when available.

PyraE2E: Enhancing End-to-End WSI Analysis via Cross-Scale Super-Resolution

Thu, 01 Jan 2026 00:00:00 +0000

Accepted for European Conference on Computer Vision (ECCV) 2026. Proceedings details will be added when available.

View the conference’s accepted-paper list.

Dynamic Reaction Path Descriptors: Integrating Mechanistic Insights for Enhanced AI-Driven Reaction Prediction

Thu, 06 Nov 2025 00:00:00 +0000

This record describes a preprint. Peer review and publication in a journal or conference have not been verified.

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Anti-Triggering Receptor Expressed on Myeloid Cells 2-Conjugated Nanovesicles Loaded Vadimezan Reprogram Tumor-Associated Macrophages to Combat Recurrent Lung Cancer

Fri, 29 Aug 2025 00:00:00 +0000

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Minimal High-Resolution Patches Are Sufficient for Whole Slide Image Representation via Cascaded Dual-Scale Reconstruction

Sun, 03 Aug 2025 00:00:00 +0000

A conference version has been accepted at PRCV 2026. The accepted title is “Learning Whole Slide Image Representations from Few High-Resolution Patches via Cascaded Dual-Scale Reconstruction”. The author list and downloadable citation on this page describe the 2025 preprint; the conference citation will be added after its final metadata is confirmed.

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MoGaFace: Momentum-Guided and Texture-Aware Gaussian Avatars for Consistent Facial Geometry

Sat, 02 Aug 2025 00:00:00 +0000

A conference version has been accepted at PRCV 2026. The author list and downloadable citation on this page describe the 2025 preprint; the conference citation will be added after its final metadata is confirmed.

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SyncAnimation: A Real-Time End-to-End Framework for Audio-Driven Human Pose and Talking Head Animation

Fri, 01 Aug 2025 00:00:00 +0000

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Molecular tautomerism-induced formation of supramolecular hydrogel for mRNA enrichment and delivery

Fri, 20 Jun 2025 00:00:00 +0000

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Machine Learning-Enhanced Nanoparticle Design for Precision Cancer Drug Delivery

Thu, 19 Jun 2025 00:00:00 +0000

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Tuning Second Near-Infrared Fluorescence Activation by Regulating the Excited-State Charge Transfer Dynamics Change Ratio

Wed, 07 May 2025 00:00:00 +0000

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Molecularly specific detection towards trace nitrogen dioxide by utilizing Schottky-junction-based Gas Sensor

Wed, 24 Apr 2024 00:00:00 +0000

A Bioactive Photosensitizer for Hypoxia-Tolerant Molecular Targeting-Photo-Immunotherapy of Malignant Tumor

Fri, 15 Dec 2023 00:00:00 +0000

Myeloperoxidase-Sensitive T1 and T2 Switchable MR Imaging for Diagnosis of Nonalcoholic Steatohepatitis

Sat, 11 Feb 2023 00:00:00 +0000

Anthracene-Bridged Photosensitizers for Effective and Safe Photodynamic Therapy

Thu, 19 Jan 2023 00:00:00 +0000

Charge-Gradient-Induced Ferroelectricity with Robust Polarization Reversal

Wed, 21 Dec 2022 00:00:00 +0000

High Exciton Utilization of 1D Molecular Column with High Packing Energy Formed by Folded π-Molecules

Thu, 15 Sep 2022 00:00:00 +0000

From main-chain conjugated polymer photosensitizer to hyperbranched polymer photosensitizer: expansion of the polymerization-enhanced photosensitization effect for photodynamic therapy

Fri, 27 May 2022 00:00:00 +0000

Cationization to boost both type I and type II ROS generation for photodynamic therapy

Mon, 31 Jan 2022 00:00:00 +0000

Enhanced Biological Imaging via Aggregation-Induced Emission Active Porous Organic Cages

Thu, 27 Jan 2022 00:00:00 +0000

Photothermal-Activatable Liposome Carrying Tissue Plasminogen Activator for Photoacoustic Image-Guided Ischemic Stroke Treatment

Wed, 17 Nov 2021 00:00:00 +0000

Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principle Simulations

Wed, 17 Nov 2021 00:00:00 +0000

Machine Learning-Assisted Robust Prediction of Molecular Optical Properties upon Aggregation

Mon, 15 Nov 2021 00:00:00 +0000

Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principles Understanding and Machine Learning

Wed, 15 Sep 2021 00:00:00 +0000

DNA oxidation mediated by [Ru(bpy)2tatp]2+ upon incorporation of [Co(phen)3]3+

Fri, 03 Sep 2021 00:00:00 +0000

An AIEgen as an Intrinsic Antibacterial Agent for Light-Up Detection and Inactivation of Intracellular Gram-Positive Bacteria

Sun, 08 Aug 2021 00:00:00 +0000

Metabolizable Photosensitizer with Aggregation-Induced Emission for Photodynamic Therapy

Wed, 28 Jul 2021 00:00:00 +0000

A Polarity-Sensitive Ratiometric Fluorescence Probe for Monitoring Changes in Lipid Droplets and Nucleus during Ferroptosis

Fri, 25 Jun 2021 00:00:00 +0000

Revisiting Carbazole: Origin, Impurity, and Properties

Mon, 21 Jun 2021 00:00:00 +0000

Stereoisomerization during Molecular Packing

Thu, 29 Apr 2021 00:00:00 +0000

Nanobody modified high-performance AIE photosensitizer nanoparticles for precise photodynamic oral cancer therapy of patient-derived tumor xenograft

Tue, 27 Apr 2021 00:00:00 +0000

Cancer-Cell-Activated in situ Synthesis of Mitochondria-Targeting AIE Photosensitizer for Precise Photodynamic Therapy

Thu, 22 Apr 2021 00:00:00 +0000

Physically Informed Deep Learning for Accelerated Photosensitizer Discovery

Tue, 17 Nov 2020 00:00:00 +0000

Tumor-Activated and Metal-Organic Framework Assisted Self-Assembly of Organic Photosensitizers

Mon, 05 Oct 2020 00:00:00 +0000

AIEgen-coupled upconversion nanoparticles eradicate solid tumors through dual-mode ROS activation

Fri, 15 May 2020 00:00:00 +0000

All-in-One Molecular Aggregation-Induced Emission Theranostics: Fluorescence Image Guided and Mitochondria Targeted Chemo- and Photodynamic Cancer Cell Ablation

Mon, 11 May 2020 00:00:00 +0000

All-in-One Molecular Aggregation-Induced Emission Theranostics: Fluorescence Image Guided and Mitochondria Targeted Chemo- and Photodynamic Cancer Cell Ablation

Mon, 11 May 2020 00:00:00 +0000

Constructing Adaptive Photosensitizers via Supramolecular Modification Based on Pillararene Host-Guest Interactions

Thu, 23 Apr 2020 00:00:00 +0000

Nanostructural Control Enables Optimized Photoacoustic–Fluorescence–Magnetic Resonance Multimodal Imaging and Photothermal Therapy of Brain Tumor

Fri, 03 Jan 2020 00:00:00 +0000

Molecular Design for High-Performance Luminogens with Aggregation-Induced Emission

Fri, 20 Dec 2019 00:00:00 +0000

Organic Small Molecule Based Photothermal Agents with Molecular Rotors for Malignant Breast Cancer Therapy

Mon, 18 Nov 2019 00:00:00 +0000

Precise Molecular Design for High-Performance Luminogens with Aggregation-Induced Emission

Thu, 03 Oct 2019 00:00:00 +0000

Precise Molecular Engineering of Photosensitizers with Aggregation-Induced Emission over 800 nm for Photodynamic Therapy

Wed, 28 Aug 2019 00:00:00 +0000

Precise Deciphering of Brain Vasculatures and Microscopic Tumors with Dual NIR-II Fluorescence and Photoacoustic Imaging

Fri, 19 Apr 2019 00:00:00 +0000

High-Resolution 3D NIR-II Photoacoustic Imaging of Cerebral and Tumor Vasculatures Using Conjugated Polymer Nanoparticles as Contrast Agent

Fri, 28 Dec 2018 00:00:00 +0000

Simultaneous Increase in Brightness and Singlet Oxygen Generation of an Organic Photosensitizer by Nanocrystallization

Tue, 27 Nov 2018 00:00:00 +0000

Polymerization-enhanced two-photon photosensitization for precise photodynamic therapy

Sat, 03 Nov 2018 00:00:00 +0000

Polymerization-enhanced photosensitization

Thu, 09 Aug 2018 00:00:00 +0000

Photosensitizers with Aggregation-Induced Emission: Materials and Biomedical Applications

Tue, 31 Jul 2018 00:00:00 +0000

Dibenzothiophene-S,S-Dioxide-Based Conjugated Polymers: Highly Efficient Photocatalyts for Hydrogen Production from Water under Visible Light

Tue, 24 Jul 2018 00:00:00 +0000

Photoacoustic Imaging: Bright Aggregation-Induced-Emission Dots for Targeted Synergetic NIR-II Fluorescence and NIR-I Photoacoustic Imaging of Orthotopic Brain Tumors

Mon, 16 Jul 2018 00:00:00 +0000

Visualizing Photodynamic Therapy in Transgenic Zebrafish Using Organic Nanoparticles with Aggregation-Induced Emission

Wed, 13 Jun 2018 00:00:00 +0000

Bright Aggregation-Induced-Emission Dots for Targeted Synergetic NIR-II Fluorescence and NIR-I Photoacoustic Imaging of Orthotopic Brain Tumors

Sat, 03 Feb 2018 00:00:00 +0000

Biocompatible conjugated polymer nanoparticles for highly efficient photoacoustic imaging of orthotopic brain tumors in the second near-infrared window

Thu, 24 Aug 2017 00:00:00 +0000

A light-up endoplasmic reticulum probe based on a rational design of red-emissive fluorogens with aggregation-induced emission

Mon, 21 Aug 2017 00:00:00 +0000

Photophysics of an Asymmetric Donor–Acceptor–Donor′ TADF Molecule and Reinterpretation of Aggregation-Induced TADF Emission in These Materials

Mon, 14 Aug 2017 00:00:00 +0000

Molecular Engineering of Conjugated Polymers for Biocompatible Organic Nanoparticles with Highly Efficient Photoacoustic and Photothermal Performance in Cancer Theranostics

Tue, 04 Jul 2017 00:00:00 +0000

High performance photosensitizers withaggregation-induced emission for image-guidedphotodynamic anticancer therapy

Sun, 25 Jun 2017 00:00:00 +0000

Organic Nanocrystals with Bright Red Persistent Room-Temperature Phosphorescence for Biological Applications

Mon, 12 Jun 2017 00:00:00 +0000

A biosensor based on self-clickable AIEgen: a signal amplification strategy for ultrasensitive immunoassays

Sat, 11 Feb 2017 00:00:00 +0000

Rational Design of a Red-Emissive Fluorophore with AIE and ESIPT Characteristics and Its Application in Light-Up Sensing of Esterase

Fri, 03 Feb 2017 00:00:00 +0000

A Highly Efficient and Photostable Photosensitizer with Near-Infrared Aggregation-Induced Emission for Image-Guided Photodynamic Anticancer Therapy

Thu, 26 Jan 2017 00:00:00 +0000

Cell Tracking: Organic Nanoparticles with Aggregation-Induced Emission for Bone Marrow Stromal Cell Tracking in a Rat PTI Model

Thu, 15 Dec 2016 00:00:00 +0000

Calix[4]resorcinarene-based branched macromolecules for all-optical photorefractive applications

Sat, 17 Sep 2016 00:00:00 +0000

Organic Nanoparticles with Aggregation-Induced Emission for Bone Marrow Stromal Cell Tracking in a Rat PTI Model

Sun, 04 Sep 2016 00:00:00 +0000

Far Red/Near-Infrared AIE Dots for Image-Guided Photodynamic Cancer Cell Ablation

Wed, 27 Jul 2016 00:00:00 +0000

A Porphyrin-Based Conjugated Polymer for Highly Efficient In Vitro and In Vivo Photothermal Therapy

Tue, 12 Jul 2016 00:00:00 +0000

A Photostable Far-Red/Near-Infrared Conjugated Polymer Photosensitizer with Aggregation-Induced Emission for Image-Guided Cancer Cell Ablation

Fri, 27 May 2016 00:00:00 +0000

Decoration of porphyrin with tetraphenylethene: converting a fluorophore with aggregation-caused quenching to aggregation-induced emission enhancement

Mon, 09 May 2016 00:00:00 +0000

Light-responsive AIE nanoparticles with cytosolic drug release to overcome drug resistance in cancer cells

Tue, 19 Apr 2016 00:00:00 +0000

Structure-Dependent cis/trans Isomerization of Tetraphenylethene Derivatives: Consequences for Aggregation-Induced Emission

Wed, 13 Apr 2016 00:00:00 +0000

A FRET probe with AIEgen as the energy quencher: dual signal turn-on for self-validated caspase detection

Wed, 06 Jan 2016 00:00:00 +0000

Silole-Based Red Fluorescent Organic Dots for Bright Two-Photon Fluorescence In vitro Cell and In vivo Blood Vessel Imaging

Wed, 23 Dec 2015 00:00:00 +0000

Light-Up Probe for Targeted and Activatable Photodynamic Therapy with Real-Time In Situ Reporting of Sensitizer Activation and Therapeutic Responses

Sat, 04 Jul 2015 00:00:00 +0000

White-light emission strategy of a single organic compound with aggregation-induced emission and delayed fluorescence properties

Mon, 01 Jun 2015 00:00:00 +0000

An Organic Molecule with Asymmetric Structure Exhibiting Aggregation-Induced Emission, Delayed Fluorescence, and Mechanoluminescence

Tue, 02 Dec 2014 00:00:00 +0000

Terminally activated delayed fluorescence material, a method of synthesizing the same and an OLED device using the same

Thu, 26 Dec 2013 00:00:00 +0000

Preparation of biocompatible aggregation-induced emission homopolymeric nanoparticles for cell imaging

Mon, 27 May 2013 00:00:00 +0000

Electrocatalytic activity of [Ru(bpy)3]2+ toward guanine oxidation upon incorporation of surfactants and SWCNTs

Sat, 19 Mar 2011 00:00:00 +0000