Cover Image

Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Yao, Lin, Guo, Wentao, Wang, Zhen, Xiang, Shang, Liu, Wentan, Ke, Guolin
Format:	Preprint
Published:	2023
Subjects:	Machine Learning Chemical Physics Quantitative Methods
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
by: Zeng, Kaipeng, et al.
Published: (2024)

From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning
by: Min, Yaosen, et al.
Published: (2022)

Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025)

Advances in the Simulation and Modeling of Complex Systems using Dynamical Graph Grammars
by: Medwedeff, Eric, et al.
Published: (2024)

Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
by: Sun, Fang, et al.
Published: (2024)

PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
by: Buttenschoen, Martin, et al.
Published: (2023)

An evaluation of unconditional 3D molecular generation methods
by: Buttenschoen, Martin, et al.
Published: (2025)

Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
by: Zariquiey, Francesc Sabanes, et al.
Published: (2024)

Synergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing
by: Molani, Farzad, et al.
Published: (2025)

Enhancing Peak Assignment in 13C NMR Spectroscopy: A Novel Approach Using Multimodal Alignment
by: Xu, Hao, et al.
Published: (2023)

Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)

Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)

Retrosynthesis Prediction via Search in (Hyper) Graph
by: Lan, Zixun, et al.
Published: (2024)

Generative Pseudo-Force Fields for Molecular Generation
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)

Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
by: Lin, Haitao, et al.
Published: (2025)

The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
by: Dabrowski-Tumanski, Pawel, et al.
Published: (2026)

Fractional Denoising for 3D Molecular Pre-training
by: Feng, Shikun, et al.
Published: (2023)

Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation
by: Wan, Yue, et al.
Published: (2023)

From Brownian dynamics to Poisson-Nernst-Planck equations: multi-resolution simulations of ions
by: Zhang, Jinyuan, et al.
Published: (2025)

TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
by: Wijaya, Kevin Tirta, et al.
Published: (2024)

Olfactory Label Prediction on Aroma-Chemical Pairs
by: Sisson, Laura, et al.
Published: (2023)

Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction
by: Ghunaim, Yasir, et al.
Published: (2024)

Learning Chemotherapy Drug Action via Universal Physics-Informed Neural Networks
by: Podina, Lena, et al.
Published: (2024)

KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual Screening
by: Koptev, Pavel, et al.
Published: (2026)

RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation
by: Wang, Yiming, et al.
Published: (2023)

Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
by: Laabid, Najwa, et al.
Published: (2024)

Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamics
by: Pengmei, Zihan, et al.
Published: (2024)

Socrates-Mol: Self-Oriented Cognitive Reasoning through Autonomous Trial-and-Error with Empirical-Bayesian Screening for Molecules
by: Wang, Xiangru, et al.
Published: (2025)

ProtSCAPE: Mapping the landscape of protein conformations in molecular dynamics
by: Viswanath, Siddharth, et al.
Published: (2024)

QSAR-Guided Generative Framework for the Discovery of Synthetically Viable Odorants
by: Pearce, Tim C., et al.
Published: (2025)

Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach
by: Gupta, Abhijit
Published: (2022)

RetroBridge: Modeling Retrosynthesis with Markov Bridges
by: Igashov, Ilia, et al.
Published: (2023)

Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties
by: Shermukhamedov, Shokirbek, et al.
Published: (2023)

GenoHoption: Bridging Gene Network Graphs and Single-Cell Foundation Models
by: Cheng, Jiabei, et al.
Published: (2024)

Re-evaluating Retrosynthesis Algorithms with Syntheseus
by: Maziarz, Krzysztof, et al.
Published: (2023)

Catalytic Coagulation
by: Krapivsky, P. L., et al.
Published: (2024)

MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)

GraphAge: Unleashing the power of Graph Neural Network to Decode Epigenetic Aging
by: Ahmed, Saleh Sakib, et al.
Published: (2024)

Automated Model-Free Sorting of Single-Molecule Fluorescence Events Using a Deep Learning Based Hidden-State Model
by: Zeng, Wenqi, et al.
Published: (2025)

OWPCP: A Deep Learning Model to Predict Octanol-Water Partition Coefficient
by: Maleki, Mohammadjavad, et al.
Published: (2024)