Cover Image

Interpretable QSPR Modeling using Recursive Feature Machines and Multi-scale Fingerprints

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Shen, Jiaxuan, Zhang, Haitao, Wang, Yunjie, Wang, Yilong, Tao, Song, Qiu, Bo, Shyh-Chang, Ng
Format:	Preprint
Published:	2024
Subjects:	Biomolecules
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Reverse Degree-Based Topological Indices and QSPR Analysis of Cancer Drugs
by: Nagesh, H. M.
Published: (2024)

State-aware protein-ligand complex prediction using AlphaFold3 with purified sequences
by: Xing, Enming, et al.
Published: (2025)

ODesign: A World Model for Biomolecular Interaction Design
by: Zhang, Odin, et al.
Published: (2025)

Molecular Fingerprints Are Strong Models for Peptide Function Prediction
by: Adamczyk, Jakub, et al.
Published: (2025)

Machine Learning-Driven Enzyme Mining: Opportunities, Challenges, and Future Perspectives
by: Zhang, Yanzi, et al.
Published: (2025)

Leveraging Sequence Purification for Accurate Prediction of Multiple Conformational States with AlphaFold2
by: Xing, Enming, et al.
Published: (2025)

TEMPO: Temporal Multi-scale Autoregressive Generation of Protein Conformational Ensembles
by: Xu, Yaoyao, et al.
Published: (2025)

A Comprehensive Review of Protein Language Models
by: Wang, Lei, et al.
Published: (2025)

FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
by: Zhang, Zaixi, et al.
Published: (2024)

Leveraging Machine Learning Models for Peptide-Protein Interaction Prediction
by: Yin, Song, et al.
Published: (2023)

Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model
by: Qiang, Bo, et al.
Published: (2023)

Coder as Editor: Code-driven Interpretable Molecular Optimization
by: Zhu, Wenyu, et al.
Published: (2025)

Floating Anchor Diffusion Model for Multi-motif Scaffolding
by: Liu, Ke, et al.
Published: (2024)

PKAG-DDI: Pairwise Knowledge-Augmented Language Model for Drug-Drug Interaction Event Text Generation
by: Wang, Ziyan, et al.
Published: (2025)

Deep learning assisted SERS detection of prolines and hydroxylated prolines using nitrilotriacetic acid functionalized gold nanopillars
by: Zhang, Yuan, et al.
Published: (2024)

Graph Neural Networks in Modern AI-aided Drug Discovery
by: Zhang, Odin, et al.
Published: (2025)

AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy
by: Wang, Tianyue, et al.
Published: (2025)

DeepFRI Demystified: Interpretability vs. Accuracy in AI Protein Function Prediction
by: Krishna, Ananya, et al.
Published: (2025)

Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
by: Ali, Sarwan, et al.
Published: (2024)

DeepSilencer: A Novel Deep Learning Model for Predicting siRNA Knockdown Efficiency
by: Liao, Wangdan, et al.
Published: (2025)

Protein-Nucleic Acid Complex Modeling with Frame Averaging Transformer
by: Huang, Tinglin, et al.
Published: (2024)

DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction
by: Lin, Haoyu, et al.
Published: (2024)

Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices
by: Arani, M. J. Nadjafi, et al.
Published: (2025)

SMARTINI3: Systematic Parametrization of Realistic Multi-Scale Membrane Models via Unsupervised Learning and Multi-Objective Evolutionary Algorithms
by: Soleimani, Alireza, et al.
Published: (2024)

PepDoRA: A Unified Peptide Language Model via Weight-Decomposed Low-Rank Adaptation
by: Wang, Leyao, et al.
Published: (2024)

Discovery of novel antimicrobial peptides with notable antibacterial potency by a LLM-based foundation model
by: Wang, Jike, et al.
Published: (2024)

Machine learning for RNA-targeting drug design
by: Karroucha, Wissam, et al.
Published: (2025)

Classifying the Stoichiometry of Virus-like Particles with Interpretable Machine Learning
by: Zhang, Jiayang, et al.
Published: (2025)

Machine learning predictions from unpredictable chaos
by: Jiang, Jian, et al.
Published: (2025)

Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
by: Guo, Jeff, et al.
Published: (2024)

Target-Specific De Novo Peptide Binder Design with DiffPepBuilder
by: Wang, Fanhao, et al.
Published: (2024)

FraGNNet: A Deep Probabilistic Model for Tandem Mass Spectrum Prediction
by: Young, Adamo, et al.
Published: (2024)

Protein Conformation Generation via Force-Guided SE(3) Diffusion Models
by: Wang, Yan, et al.
Published: (2024)

Best Practices for Machine Learning-Assisted Protein Engineering
by: Herrera-Rocha, Fabio, et al.
Published: (2025)

Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
by: Gil-Sorribes, Manel, et al.
Published: (2025)

Tree Search-Based Evolutionary Bandits for Protein Sequence Optimization
by: Qiu, Jiahao, et al.
Published: (2024)

Interpreting and Steering Protein Language Models through Sparse Autoencoders
by: Garcia, Edith Natalia Villegas, et al.
Published: (2025)

Paraplume: A fast and accurate paratope prediction method provides insights into repertoire-scale binding dynamics
by: Athènes, Gabriel, et al.
Published: (2025)

Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit Discovery
by: Sobodu, Temitope, et al.
Published: (2024)

Deep Lead Optimization: Leveraging Generative AI for Structural Modification
by: Zhang, Odin, et al.
Published: (2024)