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

博客园 - 叶小钗
WordPress大学
WordPress大学
Hugging Face - Blog
Hugging Face - Blog
T
Tailwind CSS Blog
博客园 - 三生石上(FineUI控件)
量子位
月光博客
月光博客
人人都是产品经理
人人都是产品经理
U
Unit 42
S
SegmentFault 最新的问题
M
MIT News - Artificial intelligence
H
Help Net Security
aimingoo的专栏
aimingoo的专栏
Microsoft Security Blog
Microsoft Security Blog
MyScale Blog
MyScale Blog
美团技术团队
P
Proofpoint News Feed
Apple Machine Learning Research
Apple Machine Learning Research
D
Docker
B
Blog
大猫的无限游戏
大猫的无限游戏
V
Visual Studio Blog
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
G
Google Developers Blog

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
Efficient Transition State Searches by Freezing String Me...
Jonah Marks, Joseph Gomes · 2025-01-11 · via cs.LG updates on arXiv.org

Transition state (TS) searches are a critical bottleneck in computational studies of chemical reactivity, as accurately capturing complex phenomena like bond breaking and formation events requires repeated evaluations of expensive ab-initio potential energy surfaces (PESs). While numerous algorithms have been developed to locate TSs efficiently, the computational cost of PES evaluations remains a key limitation. In this work, we develop and fine-tune a graph neural network (GNN) PES to accelerate TS searches for organic reactions. Our GNN of choice, SchNet, is first pre-trained on the ANI-1 dataset and subsequently fine-tuned on a small dataset of reactant, product, and TS structures. We integrate this GNN PES into the Freezing String Method (FSM), enabling rapid generation of TS guess geometries. Across a benchmark suite of chemically diverse reactions, our fine-tuned model (GNN-FT) achieves a 100% success rate, locating the reference TSs in all cases while reducing the number of ab-initio calculations by 72% on average compared to conventional DFT-based FSM searches. Fine-tuning reduces GNN-FT errors by orders of magnitude for out-of-distribution cases such as non-covalent interactions, and improves TS-region predictions with comparatively little data. Analysis of transition state geometries and energy errors shows that GNN-FT captures PES along the reaction coordinate with sufficient accuracy to serve as a reliable DFT surrogate. These results demonstrate that modern GNN potentials, when properly trained, can significantly reduce the cost of TS searches and broaden the scope and size of systems considered in chemical reactivity studies.