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

Microsoft Azure Blog
Microsoft Azure Blog
J
Java Code Geeks
量子位
腾讯CDC
C
Check Point Blog
小众软件
小众软件
IT之家
IT之家
I
InfoQ
Hugging Face - Blog
Hugging Face - Blog
Stack Overflow Blog
Stack Overflow Blog
让小产品的独立变现更简单 - ezindie.com
让小产品的独立变现更简单 - ezindie.com
GbyAI
GbyAI
Apple Machine Learning Research
Apple Machine Learning Research
大猫的无限游戏
大猫的无限游戏
博客园_首页
S
SegmentFault 最新的问题
The Cloudflare Blog
阮一峰的网络日志
阮一峰的网络日志
aimingoo的专栏
aimingoo的专栏
P
Proofpoint News Feed
钛媒体:引领未来商业与生活新知
钛媒体:引领未来商业与生活新知
Google DeepMind News
Google DeepMind News
T
Tailwind CSS Blog
Martin Fowler
Martin Fowler

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
Improving Molecular Graph Neural Network Explainability w...
Ryan Henderson, Djork-Arné Clevert, Floriane Montanari · 2021-05-11 · via stat.ML updates on arXiv.org

Rationalizing which parts of a molecule drive the predictions of a molecular graph convolutional neural network (GCNN) can be difficult. To help, we propose two simple regularization techniques to apply during the training of GCNNs: Batch Representation Orthonormalization (BRO) and Gini regularization. BRO, inspired by molecular orbital theory, encourages graph convolution operations to generate orthonormal node embeddings. Gini regularization is applied to the weights of the output layer and constrains the number of dimensions the model can use to make predictions. We show that Gini and BRO regularization can improve the accuracy of state-of-the-art GCNN attribution methods on artificial benchmark datasets. In a real-world setting, we demonstrate that medicinal chemists significantly prefer explanations extracted from regularized models. While we only study these regularizers in the context of GCNNs, both can be applied to other types of neural networks