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

aimingoo的专栏
aimingoo的专栏
B
Blog RSS Feed
Recent Announcements
Recent Announcements
Vercel News
Vercel News
M
MIT News - Artificial intelligence
阮一峰的网络日志
阮一峰的网络日志
L
LangChain Blog
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
Microsoft Security Blog
Microsoft Security Blog
H
Help Net Security
T
The Blog of Author Tim Ferriss
Y
Y Combinator Blog
G
Google Developers Blog
罗磊的独立博客
爱范儿
爱范儿
宝玉的分享
宝玉的分享
奇客Solidot–传递最新科技情报
奇客Solidot–传递最新科技情报
酷 壳 – CoolShell
酷 壳 – CoolShell
博客园_首页
S
SegmentFault 最新的问题
WordPress大学
WordPress大学
月光博客
月光博客
人人都是产品经理
人人都是产品经理
Apple Machine Learning Research
Apple Machine Learning Research

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
Molecule Property Prediction and Classification with Grap...
Eliya Nachmani, Lior Wolf · 2020-02-02 · via stat.ML updates on arXiv.org

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks, as well as for specialized message passing methods. In this work, we demonstrate that the replacement of the underlying networks with hypernetworks leads to a boost in performance, obtaining state of the art results in various benchmarks. A major difficulty in the application of hypernetworks is their lack of stability. We tackle this by combining the current message and the first message. A recent work has tackled the training instability of hypernetworks in the context of error correcting codes, by replacing the activation function of the message passing network with a low-order Taylor approximation of it. We demonstrate that our generic solution can replace this domain-specific solution.