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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? 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
Cross-Domain Molecular Relational Learning: Leveraging Ch...
Peiliang Zhang, Jingling Yuan, Shiqing Wu, Mengqing Hu, Chao Che · 2026-05-16 · via cs.LG updates on arXiv.org

Recent advances in molecular representation integrates molecular topological and visual modalities, opening new avenues for precise Molecular Relational Learning (MRL). Existing MRL methods focus on intra-domain modeling, and their inherent domain-closed effect limits applicability to molecular science, particularly in elucidating cross-domain interaction mechanisms. Consequently, the imperative for Cross-Domain Molecular Relational Learning has become increasingly pressing. Benefiting from structure-activity analysis, we propose the Domain Adversarial Training Network with Structural-Semantic Transfer Discrepancy (DisTrans) to optimize cross-domain adaptive representation for molecular structures and visual images. 1) We employ the gradient reversal strategy based on substructure topological discrepancies between domains to learn the domain dependence of molecular structures. This strategy guides the model to adapt to the structural adjacency patterns in the target domain, generating domain-separable structural representations. 2) We apply the cross-domain representation guidance mechanism to align the functional-group semantic information between the source and target domains, learning cross-domain consistency information. The experimental results in two typical cross-domain strategies demonstrate that DisTrans outperforms 16 baseline methods, maintaining satisfactory performance even under pronounced inter-domain discrepancy.