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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
AgentDrug: Utilizing Large Language Models in An Agentic Workflow for Zero-Shot Molecular Editing
Khiem Le, Ting Hua, Nitesh V. Chawla · 2024-10-17 · via cs.LG updates on arXiv.org

Molecular editing-modifying a given molecule to improve desired properties-is a fundamental task in drug discovery. While LLMs hold the potential to solve this task using natural language to drive the editing, straightforward prompting achieves limited accuracy. In this work, we propose AgentDrug, an agentic workflow that leverages LLMs in a structured refinement process to achieve significantly higher accuracy. AgentDrug defines a nested refinement loop: the inner loop uses feedback from cheminformatics toolkits to validate molecular structures, while the outer loop guides the LLM with generic feedback and a gradient-based objective to steer the molecule toward property improvement. We evaluate AgentDrug on benchmarks with both single- and multi-property editing under loose and strict thresholds. Results demonstrate significant performance gains over previous methods. With Qwen-2.5-3B, AgentDrug improves accuracy by 20.7% (loose) and 16.8% (strict) on six single-property tasks, and by 7.0% and 5.3% on eight multi-property tasks. With larger model Qwen-2.5-7B, AgentDrug further improves accuracy on 6 single-property objectives by 28.9% (loose) and 29.0% (strict), and on 8 multi-property objectives by 14.9% (loose) and 13.2% (strict).

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