Cover Image

Rethinking Molecular OOD Generalization via Target-Aware Source Selection

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Lin, Zhuohao, Li, Kun, Chen, Jiameng, Yu, Jiajun, Cao, Duanhua, Zheng, Yizhen, Hu, Wenbin
Format:	Preprint
Published:	2026
Subjects:	Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors
by: Hu, Di, et al.
Published: (2026)

UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations
by: Zhang, Wei, et al.
Published: (2026)

From Single-Step Edit Response to Multi-Step Molecular Optimization
by: Rao, Haojie, et al.
Published: (2026)

PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary
by: Li, Kun, et al.
Published: (2026)

Transport-Coupled Bayesian Flows for Molecular Graph Generation
by: Xiong, Yida, et al.
Published: (2025)

M3OOD: Automatic Selection of Multimodal OOD Detectors
by: Qin, Yuehan, et al.
Published: (2025)

OOD-Chameleon: Is Algorithm Selection for OOD Generalization Learnable?
by: Jiang, Liangze, et al.
Published: (2024)

Text-guided multi-property molecular optimization with a diffusion language model
by: Xiong, Yida, et al.
Published: (2024)

Variational Bayesian Flow Network for Graph Generation
by: Xiong, Yida, et al.
Published: (2026)

MetaOOD: Automatic Selection of OOD Detection Models
by: Qin, Yuehan, et al.
Published: (2024)

Should Bias be Eliminated? A General Framework to Use Bias for OOD Generalization
by: Li, Yan, et al.
Published: (2025)

Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization
by: Yu, Jiajun, et al.
Published: (2025)

Learning in Position-Aware Multinomial Logit Bandits: From Multiplicative to General Position Effects
by: Chen, Xi, et al.
Published: (2026)

Can Molecular Evolution Mechanism Enhance Molecular Representation?
by: Li, Kun, et al.
Published: (2025)

FP-AbDiff: Improving Score-based Antibody Design by Capturing Nonequilibrium Dynamics through the Underlying Fokker-Planck Equation
by: Chen, Jiameng, et al.
Published: (2025)

Evidential Spectrum-Aware Contrastive Learning for OOD Detection in Dynamic Graphs
by: Sun, Nan, et al.
Published: (2025)

Taming OOD Actions for Offline Reinforcement Learning: An Advantage-Based Approach
by: Chen, Xuyang, et al.
Published: (2025)

Ego4OOD: Rethinking Egocentric Video Domain Generalization via Covariate Shift Scoring
by: Vaseqi, Zahra, et al.
Published: (2026)

Zero-Shot Learning with Subsequence Reordering Pretraining for Compound-Protein Interaction
by: Zhang, Hongzhi, et al.
Published: (2025)

Unraveling the Key Components of OOD Generalization via Diversification
by: Benoit, Harold, et al.
Published: (2023)

Antibody Design and Optimization with Multi-scale Equivariant Graph Diffusion Models for Accurate Complex Antigen Binding
by: Chen, Jiameng, et al.
Published: (2025)

Towards OOD Generalization in Dynamic Graphs via Causal Invariant Learning
by: Zhang, Xinxun, et al.
Published: (2026)

MADOD: Generalizing OOD Detection to Unseen Domains via G-Invariance Meta-Learning
by: Wang, Haoliang, et al.
Published: (2024)

GLIP-OOD: Zero-Shot Graph OOD Detection with Graph Foundation Model
by: Xu, Haoyan, et al.
Published: (2025)

FedSDAF: Leveraging Source Domain Awareness for Enhanced Federated Domain Generalization
by: Li, Hongze, et al.
Published: (2025)

MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis
by: Feng, Shikun, et al.
Published: (2024)

Rethinking Test-time Likelihood: The Likelihood Path Principle and Its Application to OOD Detection
by: Huang, Sicong, et al.
Published: (2024)

PharMolixFM: All-Atom Foundation Models for Molecular Modeling and Generation
by: Luo, Yizhen, et al.
Published: (2025)

BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis
by: Li, Kun, et al.
Published: (2025)

A General Representation-Based Approach to Multi-Source Domain Adaptation
by: Ng, Ignavier, et al.
Published: (2026)

GDDA: Semantic OOD Detection on Graphs under Covariate Shift via Score-Based Diffusion Models
by: He, Zhixia, et al.
Published: (2024)

Bridging OOD Detection and Generalization: A Graph-Theoretic View
by: Wang, Han, et al.
Published: (2024)

Discriminability-Driven Spatial-Channel Selection with Gradient Norm for Drone Signal OOD Detection
by: Feng, Chuhan, et al.
Published: (2026)

Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion
by: Xu, Dong, et al.
Published: (2025)

Offline Reinforcement Learning with OOD State Correction and OOD Action Suppression
by: Mao, Yixiu, et al.
Published: (2024)

Spiking Graph Predictive Coding for Reliable OOD Generalization
by: Ren, Jing, et al.
Published: (2026)

Rethinking Continual Learning with Progressive Neural Collapse
by: Wang, Zheng, et al.
Published: (2025)

General OOD Detection via Model-aware and Subspace-aware Variable Priority
by: Lu, Min, et al.
Published: (2025)

MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design
by: Yan, Zimo, et al.
Published: (2025)

From Curiosity to Caution: Mitigating Reward Hacking for Best-of-N with Pessimism
by: Yu, Zhuohao, et al.
Published: (2026)