惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

Stack Overflow Blog
Stack Overflow Blog
WordPress大学
WordPress大学
罗磊的独立博客
S
Secure Thoughts
Schneier on Security
Schneier on Security
博客园 - Franky
www.infosecurity-magazine.com
www.infosecurity-magazine.com
Exploit-DB.com RSS Feed
Exploit-DB.com RSS Feed
爱范儿
爱范儿
cs.CV updates on arXiv.org
cs.CV updates on arXiv.org
Hacker News: Ask HN
Hacker News: Ask HN
PCI Perspectives
PCI Perspectives
Google DeepMind News
Google DeepMind News
S
Security Affairs
SecWiki News
SecWiki News
博客园 - 聂微东
Security Archives - TechRepublic
Security Archives - TechRepublic
Google Online Security Blog
Google Online Security Blog
H
Heimdal Security Blog
S
Security @ Cisco Blogs
Engineering at Meta
Engineering at Meta
C
CXSECURITY Database RSS Feed - CXSecurity.com
Cloudbric
Cloudbric
Threat Intelligence Blog | Flashpoint
Threat Intelligence Blog | Flashpoint
V
Visual Studio Blog
P
Proofpoint News Feed
Project Zero
Project Zero
T
Threat Research - Cisco Blogs
Webroot Blog
Webroot Blog
Blog — PlanetScale
Blog — PlanetScale
K
KPMG report finds enterprise disconnect between AI and its ROI | CIO
W
WeLiveSecurity
Last Week in AI
Last Week in AI
月光博客
月光博客
Microsoft Azure Blog
Microsoft Azure Blog
M
MIT News - Artificial intelligence
有赞技术团队
有赞技术团队
S
Securelist
GbyAI
GbyAI
Application and Cybersecurity Blog
Application and Cybersecurity Blog
C
CERT Recently Published Vulnerability Notes
Recent Commits to openclaw:main
Recent Commits to openclaw:main
Cyberwarzone
Cyberwarzone
B
Blog RSS Feed
P
Palo Alto Networks Blog
H
Hacker News: Front Page
D
Docker
雷峰网
雷峰网
Latest news
Latest news
Microsoft Security Blog
Microsoft Security Blog

stat.ML updates on arXiv.org

Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization Sandpile Economics: Theory, Identification, and Evidence Online learning with noisy side observations Spectral Thompson sampling Covariance-adapting algorithm for semi-bandits with application to sparse rewards Ordinary Least Squares is a Special Case of Transformer Metric-Aware Principal Component Analysis (MAPCA):A Unified Framework for Scale-Invariant Representation Learning Robust Low-Rank Tensor Completion based on M-product with Weighted Correlated Total Variation and Sparse Regularization Joint Representation Learning and Clustering via Gradient-Based Manifold Optimization Universality of Gaussian-Mixture Reverse Kernels in Conditional Diffusion Interpretable and Explainable Surrogate Modeling for Simulations: A State-of-the-Art Survey and Perspectives on Explainable AI for Decision-Making Estimating Continuous Treatment Effects with Two-Stage Kernel Ridge Regression A short proof of near-linear convergence of adaptive gradient descent under fourth-order growth and convexity Some Theoretical Limitations of t-SNE Bias-Corrected Adaptive Conformal Inference for Multi-Horizon Time Series Forecasting Identifiability of Potentially Degenerate Gaussian Mixture Models With Piecewise Affine Mixing Rare Event Analysis via Stochastic Optimal Control Adaptive Learning via Off-Model Training and Importance Sampling for Fully Non-Markovian Optimal Stochastic Control. Complete version Generalization Guarantees on Data-Driven Tuning of Gradient Descent with Langevin Updates Minimizing classical resources in variational measurement-based quantum computation for generative modeling Deep Learning for Sequential Decision Making under Uncertainty: Foundations, Frameworks, and Frontiers ADD for Multi-Bit Image Watermarking Beyond Fixed False Discovery Rates: Post-Hoc Conformal Selection with E-Variables Regional Explanations: Bridging Local and Global Variable Importance ShapShift: Explaining Model Prediction Shifts with Subgroup Conditional Shapley Values Cost-optimal Sequential Testing via Doubly Robust Q-learning Query Lower Bounds for Diffusion Sampling Tail-Aware Information-Theoretic Generalization for RLHF and SGLD Beyond Augmented-Action Surrogates for Multi-Expert Learning-to-Defer Hierarchical Kernel Transformer: Multi-Scale Attention with an Information-Theoretic Approximation Analysis Policy-Aware Design of Large-Scale Factorial Experiments Towards Verified and Targeted Explanations through Formal Methods Portfolio Optimization Proxies under Label Scarcity and Regime Shifts via Bayesian and Deterministic Students under Semi-Supervised Sandwich Training Spectral methods: crucial for machine learning, natural for quantum computers? The Devil Is in Gradient Entanglement: Energy-Aware Gradient Coordinator for Robust Generalized Category Discovery A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches Certified and accurate computation of function space norms of deep neural networks Mini-Batch Covariance, Diffusion Limits, and Oracle Complexity in Stochastic Gradient Descent: A Sampling-Design Perspective Conformal Policy Control Diagnostics for Individual-Level Prediction Instability in Machine Learning for Healthcare Neural Networks With Dense Weights Are Not Universal Approximators Continuous-time reinforcement learning: ellipticity enables model-free value function approximation Scalable spatial point process models for forensic footwear analysis A Review of Diffusion-based Simulation-Based Inference: Foundations and Applications in Non-Ideal Data Scenarios Active Learning with Selective Time-Step Acquisition for PDEs Joint Score-Threshold Optimization for Interpretable Risk Assessment Revisiting Entropy Regularization: Adaptive Coefficient Unlocks Its Potential for LLM Reinforcement Learning Discrete Guidance Matching: Exact Guidance for Discrete Flow Matching PnP-CM: Consistency Models as Plug-and-Play Priors for Inverse Problems Online Distributionally Robust LLM Alignment via Regression to Relative Reward Heavy-Tailed Class-Conditional Priors for Long-Tailed Generative Modeling Random Walk Learning and the Pac-Man Attack Sequential Regression Learning with Randomized Algorithms Diagnosing and Improving Diffusion Models by Estimating the Optimal Loss Value Random Matrix Theory for Deep Learning: Beyond Eigenvalues of Linear Models Scalable Spatiotemporal Inference with Biased Scan Attention Transformer Neural Processes Towards AI-assisted Neutrino Flavor Theory Design Towards Reasonable Concept Bottleneck Models Practical estimation of the optimal classification error with soft labels and calibration Flow-based Generative Modeling of Potential Outcomes and Counterfactuals The Gaussian Latent Machine: Efficient Prior and Posterior Sampling for Inverse Problems Two-Dimensional Deep ReLU CNN Approximation for Korobov Functions: A Constructive Approach FSPO: Few-Shot Optimization of Synthetic Preferences Personalizes to Real Users Identifying Information from Observations with Uncertainty and Novelty A ghost mechanism: An analytical model of abrupt learning in recurrent networks A Multiparty Homomorphic Encryption Approach to Confidential Federated Kaplan Meier Survival Analysis Large Language Models for Market Research: A Data-augmentation Approach Transformer Neural Processes - Kernel Regression FIT-GNN: Faster Inference Time for GNNs that 'FIT' in Memory Using Coarsening Estimating Joint Interventional Distributions from Marginal Interventional Data Nonparametric Sparse Online Learning of the Koopman Operator
Multi-View Graph Neural Networks for Molecular Property Prediction
Hehuan Ma, Yatao Bian, Yu Rong, Wenbing Huang, Tingyang Xu, Weiy · 2020-05-17 · via stat.ML updates on arXiv.org

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and bonds significantly affect the chemical properties of a molecule, so an expressive model shall be able to exploit both node (atom) and edge (bond) information simultaneously. Guided by this observation, we present Multi-View Graph Neural Network (MV-GNN), a multi-view message passing architecture to enable more accurate predictions of molecular properties. In MV-GNN, we introduce a shared self-attentive readout component and disagreement loss to stabilize the training process. This readout component also renders the whole architecture interpretable. We further boost the expressive power of MV-GNN by proposing a cross-dependent message passing scheme that enhances information communication of the two views, which results in the MV-GNN^cross variant. Lastly, we theoretically justify the expressiveness of the two proposed models in terms of distinguishing non-isomorphism graphs. Extensive experiments demonstrate that MV-GNN models achieve remarkably superior performance over the state-of-the-art models on a variety of challenging benchmarks. Meanwhile, visualization results of the node importance are consistent with prior knowledge, which confirms the interpretability power of MV-GNN models.