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cs.LG updates on arXiv.org

Memory-Guided Trust-Region Bayesian Optimization (MG-TuRBO) for High Dimensions EngageTriBoost: Predictive Modeling of User Engagement in Digital Mental Health Intervention Using Explainable Machine Learning Reservoir observer enhanced with residual calibration and attention mechanism Efficient RL Training for LLMs with Experience Replay Wireless Communication Enhanced Value Decomposition for Multi-Agent Reinforcement Learning Adversarial Sensor Errors for Safe and Robust Wind Turbine Fleet Control IKKA: Inversion Classification via Critical Anomalies for Robust Visual Servoing Adaptive Simulation Experiment for LLM Policy Optimization EvoLen: Evolution-Guided Tokenization for DNA Language Model Smartwatch-Based Sitting Time Estimation in Real-World Office Settings Structural Evaluation Metrics for SVG Generation via Leave-One-Out Analysis Loom: A Scalable Analytical Neural Computer Architecture Spectral Geometry of LoRA Adapters Encodes Training Objective and Predicts Harmful Compliance Finite-Sample Analysis of Nonlinear Independent Component Analysis:Sample Complexity and Identifiability Bounds How does Chain of Thought decompose complex tasks? 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Evaluating Escalation Behavior in Automation with Language Models Multivariate Time Series Anomaly Detection via Dual-Branch Reconstruction and Autoregressive Flow-based Residual Density Estimation On the Spectral Geometry of Cross-Modal Representations: A Functional Map Diagnostic for Multimodal Alignment Structured Exploration and Exploitation of Label Functions for Automated Data Annotation MolPaQ: Modular Quantum-Classical Patch Learning for Interpretable Molecular Generation CausalVAD: De-confounding End-to-End Autonomous Driving via Causal Intervention Reinforcement-aware Knowledge Distillation for LLM Reasoning SubQuad: Near-Quadratic-Free Structure Inference with Distribution-Balanced Objectives in Adaptive Receptor framework A Horizon-Aware Decision-Support Framework for Demand Forecasting Model Selection in Resilient Production Planning Measurement-Consistent Langevin Corrector for Stabilizing Latent Diffusion Inverse Problem Solvers Multi-agent Adaptive Mechanism Design When & How to Write for Personalized Demand-aware Query Rewriting in Video Search Relational Visual Similarity From Navigation to Refinement: Revealing the Two-Stage Nature of Flow-based Diffusion Models through Oracle Velocity On-the-Fly Adaptation to Quantization: Configuration-Aware LoRA for Efficient Fine-Tuning of Quantized LLMs STCast: Adaptive Boundary Alignment for Global and Regional Weather Forecasting OmniPrism: Learning Disentangled Visual Concept for Image Generation FIT-GNN: Faster Inference Time for GNNs that 'FIT' in Memory Using Coarsening
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang, Qifan Yu, Wentan Liu, Wentao Gu · 2024-09-06 · via cs.LG updates on arXiv.org

The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when using CASP in practice. This article delves into common errors associated with CASP and introduces a product prediction model aimed at enhancing the accuracy of single-step models. While the product prediction model reduces the number of single-step reactions, it integrates multiple single-step models to maintain the overall reaction count and increase reaction diversity. Based on manual analysis and large-scale testing, the product prediction model, combined with the multi-model ensemble approach, has been proven to offer higher feasibility and greater diversity.

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