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

cs.AI updates on arXiv.org
cs.AI updates on arXiv.org
AWS News Blog
AWS News Blog
V
Vulnerabilities – Threatpost
D
Darknet – Hacking Tools, Hacker News & Cyber Security
量
量子位
博
博客园 - 叶小钗
AI
AI
T
Tor Project blog
Forbes - Security
Forbes - Security
W
WeLiveSecurity
博
博客园_首页
爱范儿
爱范儿
J
Java Code Geeks
B
Blog
G
GRAHAM CLULEY
aimingoo的专栏
aimingoo的专栏
Cloudbric
Cloudbric
C
CXSECURITY Database RSS Feed - CXSecurity.com
TaoSecurity Blog
TaoSecurity Blog
L
LINUX DO - 热门话题
阮一峰的网络日志
阮一峰的网络日志
有赞技术团队
有赞技术团队
Threat Intelligence Blog | Flashpoint
Threat Intelligence Blog | Flashpoint
Simon Willison's Weblog
Simon Willison's Weblog
云风的 BLOG
云风的 BLOG
Google DeepMind News
Google DeepMind News
H
Help Net Security
博
博客园 - 三生石上(FineUI控件)
C
Cisco Blogs
C
Cybersecurity and Infrastructure Security Agency CISA
cs.CV updates on arXiv.org
cs.CV updates on arXiv.org
P
Palo Alto Networks Blog
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
Recent Commits to openclaw:main
Recent Commits to openclaw:main
博
博客园 - 司徒正美
The Last Watchdog
The Last Watchdog
Blog — PlanetScale
Blog — PlanetScale
T
The Blog of Author Tim Ferriss
S
Secure Thoughts
Spread Privacy
Spread Privacy
F
Fortinet All Blogs
月光博客
月光博客
大猫的无限游戏
大猫的无限游戏
S
SegmentFault 最新的问题
H
Hackread – Cybersecurity News, Data Breaches, AI and More
A
About on SuperTechFans
Security Latest
Security Latest
Webroot Blog
Webroot Blog
Scott Helme
Scott Helme
Hugging Face - Blog
Hugging Face - 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 Predicting Metabolic Dysfunction-Associated Steatotic Liver Disease using Machine Learning Methods: A Retrospective Cohort Study Adaptive Tuning of Parameterized Traffic Controllers via Multi-Agent Reinforcement Learning Bandwidth-constrained Variational Message Encoding for Cooperative Multi-agent Reinforcement Learning Neural Two-Stage Stochastic Optimization for Solving Unit Commitment Problem SafeAdapt: Provably Safe Policy Updates in Deep Reinforcement Learning Continuous Orthogonal Mode Decomposition: Haptic Signal Prediction in Tactile Internet Rays as Pixels: Learning A Joint Distribution of Videos and Camera Trajectories PhysInOne: Visual Physics Learning and Reasoning in One Suite Beyond Augmented-Action Surrogates for Multi-Expert Learning-to-Defer FIRE-CIR: Fine-grained Reasoning for Composed Fashion Image Retrieval Detecting Diffusion-generated Images via Dynamic Assembly Forests PDE-regularized Dynamics-informed Diffusion with Uncertainty-aware Filtering for Long-Horizon Dynamics Leave My Images Alone: Preventing Multi-Modal Large Language Models from Analyzing Images via Visual Prompt Injection Regime-Conditional Retrieval: Theory and a Transferable Router for Two-Hop QA Identification and Anonymization of Named Entities in Unstructured Information Sources for Use in Social Engineering Detection Hypergraph Neural Networks Accelerate MUS Enumeration ASTRA: Adaptive Semantic Tree Reasoning Architecture for Complex Table Question Answering Neighbourhood Transformer: Switchable Attention for Monophily-Aware Graph Learning WOMBET: World Model-Based Experience Transfer for Robust and Sample-efficient Reinforcement Learning Low-Data Supervised Adaptation Outperforms Prompting for Cloud Segmentation Under Domain Shift Revisiting the Capacity Gap in Chain-of-Thought Distillation from a Practical Perspective A Mathematical Framework for Temporal Modeling and Counterfactual Policy Simulation of Student Dropout Temporal Dropout Risk in Learning Analytics: A Harmonized Survival Benchmark Across Dynamic and Early-Window Representations MedFormer-UR: Uncertainty-Routed Transformer for Medical Image Classification Dictionary-Aligned Concept Control for Safeguarding Multimodal LLMs Hierarchical Kernel Transformer: Multi-Scale Attention with an Information-Theoretic Approximation Analysis Post-Hoc Guidance for Consistency Models by Joint Flow Distribution Learning SenBen: Sensitive Scene Graphs for Explainable Content Moderation R2G: A Multi-View Circuit Graph Benchmark Suite from RTL to GDSII Policy-Aware Design of Large-Scale Factorial Experiments $p1$: Better Prompt Optimization with Fewer Prompts A Little Rank Goes a Long Way: Random Scaffolds with LoRA Adapters Are All You Need Deep Learning-Based Tracking and Lineage Reconstruction of Ligament Breakup Every Response Counts: Quantifying Uncertainty of LLM-based Multi-Agent Systems through Tensor Decomposition Unified Multimodal Uncertain Inference EfficientSign: An Attention-Enhanced Lightweight Architecture for Indian Sign Language Recognition Skip-Connected Policy Optimization for Implicit Advantage PRAGMA: Revolut Foundation Model 3D-VCD: Hallucination Mitigation in 3D-LLM Embodied Agents through Visual Contrastive Decoding Creator Incentives in Recommender Systems: A Cooperative Game-Theoretic Approach for Stable and Fair Collaboration in Multi-Agent Bandits Evidential Transformation Network: Turning Pretrained Models into Evidential Models for Post-hoc Uncertainty Estimation StructRL: Recovering Dynamic Programming Structure from Learning Dynamics in Distributional Reinforcement Learning Generative 3D Gaussian Splatting for Arbitrary-ResolutionAtmospheric Downscaling and Forecasting From Selection to Scheduling: Federated Geometry-Aware Correction Makes Exemplar Replay Work Better under Continual Dynamic Heterogeneity Needle in a Haystack: One-Class Representation Learning for Detecting Rare Malignant Cells in Computational Cytology Detection of Hate and Threat in Digital Forensics: A Case-Driven Multimodal Approach Semantic Intent Fragmentation: A Single-Shot Compositional Attack on Multi-Agent AI Pipelines Joint Interference Detection and Identification via Adversarial Multi-task Learning HaloProbe: Bayesian Detection and Mitigation of Object Hallucinations in Vision-Language Models R3PM-Net: Real-time, Robust, Real-world Point Matching Network From Dispersion to Attraction: Spectral Dynamics of Hallucination Across Whisper Model Scales AlphaLab: Autonomous Multi-Agent Research Across Optimization Domains with Frontier LLMs Act or Escalate? 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
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Ch · 2023-10-20 · via cs.LG updates on arXiv.org

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.

此内容由惯性聚合(RSS阅读器)自动聚合整理，仅供阅读参考。 原文来自 — 版权归原作者所有。