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

S
SegmentFault 最新的问题
G
Google Developers Blog
H
Help Net Security
月光博客
月光博客
阮一峰的网络日志
阮一峰的网络日志
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
P
Proofpoint News Feed
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
B
Blog RSS Feed
爱范儿
爱范儿
酷 壳 – CoolShell
酷 壳 – CoolShell
博客园 - 三生石上(FineUI控件)
大猫的无限游戏
大猫的无限游戏
人人都是产品经理
人人都是产品经理
GbyAI
GbyAI
D
Docker
Hugging Face - Blog
Hugging Face - Blog
I
InfoQ
博客园 - 司徒正美
Last Week in AI
Last Week in AI
Microsoft Security Blog
Microsoft Security Blog
美团技术团队
Stack Overflow Blog
Stack Overflow Blog
M
MIT News - Artificial intelligence

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
Retrosynthesis Prediction with Conditional Graph Logic Ne...
Hanjun Dai, Chengtao Li, Connor W. Coley, Bo Dai, Le Song · 2020-01-06 · via stat.ML updates on arXiv.org

Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of $8.1\%$ over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.