:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Li, Lingxiao, Zhang, Haobo, Fan, Ruohao, Chen, Bin, Zhou, Jiayu
Format:	Preprint
Published:	2026
Subjects:	Machine Learning Quantitative Methods
Online Access:	https://arxiv.org/abs/2605.28862
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
by: Qayyum, Alif Bin Abdul, et al.
Published: (2024)

Medication Recommendation via Dual Molecular Modalities and Multi-Step Enhancement
by: Mu, Shi, et al.
Published: (2024)

HeFS: Helper-Enhanced Feature Selection via Pareto-Optimized Genetic Search
by: Fan, Yusi, et al.
Published: (2025)

Agentic Discovery of Cryomicroneedle Formulations
by: Li, Hao, et al.
Published: (2026)

ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
by: Zhou, Andrew Y., et al.
Published: (2026)

Dual-Modality Representation Learning for Molecular Property Prediction
by: Zhao, Anyin, et al.
Published: (2025)

Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction
by: Liu, Songtao, et al.
Published: (2024)

Towards Discovery of Polymers for Insulin Delivery via Physics-Grounded Agentic Workflows
by: Otun, Martins
Published: (2026)

Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel
by: Li, Xuan, et al.
Published: (2023)

When Molecular GAN Meets Byte-Pair Encoding
by: Tang, Huidong, et al.
Published: (2024)

MGKAN: Predicting Asymmetric Drug-Drug Interactions via a Multimodal Graph Kolmogorov-Arnold Network
by: Fan, Kunyi, et al.
Published: (2026)

Multi-scale Graph Autoregressive Modeling: Molecular Property Prediction via Next Token Prediction
by: Jiang, Zhuoyang, et al.
Published: (2026)

Beyond Manual Curation: Augmenting Targeted Protein Degradation Databases via Agentic Literature Extraction Workflows
by: Rao, Yaochen, et al.
Published: (2026)

SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning
by: Zhang, Jiying, et al.
Published: (2024)

KA-GNN: Kolmogorov-Arnold Graph Neural Networks for Molecular Property Prediction
by: Li, Longlong, et al.
Published: (2024)

Sequence-Only Prediction of Binding Affinity Changes: A Robust and Interpretable Model for Antibody Engineering
by: Liu, Chen, et al.
Published: (2025)

Can Molecular Foundation Models Know What They Don't Know? A Simple Remedy with Preference Optimization
by: He, Langzhou, et al.
Published: (2025)

EPO: Diverse and Realistic Protein Ensemble Generation via Energy Preference Optimization
by: Sun, Yuancheng, et al.
Published: (2025)

Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs
by: Graber, David, et al.
Published: (2025)

Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors
by: Kim, Hyeonah, et al.
Published: (2026)

Protenix-Mini: Efficient Structure Predictor via Compact Architecture, Few-Step Diffusion and Switchable pLM
by: Gong, Chengyue, et al.
Published: (2025)

MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
by: Zhuang, Yuanxin, et al.
Published: (2025)

F$^3$low: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching
by: Li, Shaoning, et al.
Published: (2024)

Optimizing Mirror-Image Peptide Sequence Design for Data Storage via Peptide Bond Cleavage Prediction
by: Lu, Yilong, et al.
Published: (2025)

Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification
by: Adamczyk, Jakub, et al.
Published: (2024)

CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
by: Li, Yanting, et al.
Published: (2026)

Distribution Learning for Molecular Regression
by: Shoghi, Nima, et al.
Published: (2024)

HiGraphDTI: Hierarchical Graph Representation Learning for Drug-Target Interaction Prediction
by: Liu, Bin, et al.
Published: (2024)

Accelerated Discovery of Cryoprotectant Cocktails via Multi-Objective Bayesian Optimization
by: Emerson, Daniel, et al.
Published: (2026)

Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks
by: Xie, HongXin, et al.
Published: (2025)

SigmaDock: Untwisting Molecular Docking With Fragment-Based SE(3) Diffusion
by: Prat, Alvaro, et al.
Published: (2025)

Learning Molecular Representation in a Cell
by: Liu, Gang, et al.
Published: (2024)

Active Learning on Synthons for Molecular Design
by: Grigg, Tom George, et al.
Published: (2025)

Informing Acquisition Functions via Foundation Models for Molecular Discovery
by: Chen, Qi, et al.
Published: (2025)

BEFANA: A Tool for Biodiversity-Ecosystem Functioning Assessment by Network Analysis
by: Marzidovšek, Martin, et al.
Published: (2022)

MKDTI: Predicting drug-target interactions via multiple kernel fusion on graph attention network
by: Zhou, Yuhuan, et al.
Published: (2024)

Molecular Odor Prediction with Harmonic Modulated Feature Mapping and Chemically-Informed Loss
by: Xie, HongXin, et al.
Published: (2025)

Graph-Theoretic Models for the Prediction of Molecular Measurements
by: Niane, Anna, et al.
Published: (2026)

Learning to Extend Molecular Scaffolds with Structural Motifs
by: Maziarz, Krzysztof, et al.
Published: (2021)

Unleashing the power of computational insights in revealing the complexity of biological systems in the new era of spatial multi-omics
by: Fan, Zhiwei, et al.
Published: (2025)