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

大猫的无限游戏
大猫的无限游戏
S
SegmentFault 最新的问题
The Cloudflare Blog
博客园_首页
WordPress大学
WordPress大学
有赞技术团队
有赞技术团队
人人都是产品经理
人人都是产品经理
爱范儿
爱范儿
罗磊的独立博客
酷 壳 – CoolShell
酷 壳 – CoolShell
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
Jina AI
Jina AI
美团技术团队
博客园 - 【当耐特】
博客园 - Franky
T
Tailwind CSS Blog
雷峰网
雷峰网
小众软件
小众软件
阮一峰的网络日志
阮一峰的网络日志
Apple Machine Learning Research
Apple Machine Learning Research
Last Week in AI
Last Week in AI
V
V2EX
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
博客园 - 三生石上(FineUI控件)

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? Uncertainty-Aware Transformers: Conformal Prediction for Language Models Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization Using Synthetic Data for Machine Learning-based Childhood Vaccination Prediction in Narok, Kenya Delve into the Applicability of Advanced Optimizers for Multi-Task Learning Bridging SFT and RL: Dynamic Policy Optimization for Robust Reasoning Multi-Agent Decision-Focused Learning via Value-Aware Sequential Communication Predictive Entropy Links Calibration and Paraphrase Sensitivity in Medical Vision-Language Models Efficient Hierarchical Implicit Flow Q-learning for Offline Goal-conditioned Reinforcement Learning Modality-Aware Zero-Shot Pruning and Sparse Attention for Efficient Multimodal Edge Inference The nextAI Solution to the NeurIPS 2023 LLM Efficiency Challenge Feature-Label Modal Alignment for Robust Partial Multi-Label Learning Integrated electro-optic attention nonlinearities for transformers Toward World Models for Epidemiology Tracing the Chain: Deep Learning for Stepping-Stone Intrusion Detection Batch Distillation Data for Developing Machine Learning Anomaly Detection Methods
AgentDrug: Utilizing Large Language Models in An Agentic ...
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).