Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation
Fuente:
arXiv
Saved in:
| Main Authors: | Wan, Yue, Wu, Jialu, Hou, Tingjun, Hsieh, Chang-Yu, Jia, Xiaowei |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)
by: Zhu, Yuchen, et al.
Published: (2026)
An evaluation of unconditional 3D molecular generation methods
by: Buttenschoen, Martin, et al.
Published: (2025)
by: Buttenschoen, Martin, et al.
Published: (2025)
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
by: Buttenschoen, Martin, et al.
Published: (2023)
by: Buttenschoen, Martin, et al.
Published: (2023)
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
by: Zariquiey, Francesc Sabanes, et al.
Published: (2024)
by: Zariquiey, Francesc Sabanes, et al.
Published: (2024)
ProtSCAPE: Mapping the landscape of protein conformations in molecular dynamics
by: Viswanath, Siddharth, et al.
Published: (2024)
by: Viswanath, Siddharth, et al.
Published: (2024)
Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
by: Lin, Haitao, et al.
Published: (2025)
by: Lin, Haitao, et al.
Published: (2025)
Accelerating MHC-II Epitope Discovery via Multi-Scale Prediction in Antigen Presentation
by: Wan, Yue, et al.
Published: (2025)
by: Wan, Yue, 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)
by: Dabrowski-Tumanski, Pawel, et al.
Published: (2026)
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
by: Sun, Fang, et al.
Published: (2024)
by: Sun, Fang, et al.
Published: (2024)
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025)
by: Fu, Cong, 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)
by: Gupta, Abhijit
Published: (2022)
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning
by: Min, Yaosen, et al.
Published: (2022)
by: Min, Yaosen, et al.
Published: (2022)
Fractional Denoising for 3D Molecular Pre-training
by: Feng, Shikun, et al.
Published: (2023)
by: Feng, Shikun, et al.
Published: (2023)
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
by: Yao, Lin, et al.
Published: (2023)
by: Yao, Lin, et al.
Published: (2023)
Olfactory Label Prediction on Aroma-Chemical Pairs
by: Sisson, Laura, et al.
Published: (2023)
by: Sisson, Laura, et al.
Published: (2023)
Enhancing Peak Assignment in 13C NMR Spectroscopy: A Novel Approach Using Multimodal Alignment
by: Xu, Hao, et al.
Published: (2023)
by: Xu, Hao, et al.
Published: (2023)
Synergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing
by: Molani, Farzad, et al.
Published: (2025)
by: Molani, Farzad, et al.
Published: (2025)
Generative Pseudo-Force Fields for Molecular Generation
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)
From Brownian dynamics to Poisson-Nernst-Planck equations: multi-resolution simulations of ions
by: Zhang, Jinyuan, et al.
Published: (2025)
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)
by: Wijaya, Kevin Tirta, et al.
Published: (2024)
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction
by: Ghunaim, Yasir, et al.
Published: (2024)
by: Ghunaim, Yasir, et al.
Published: (2024)
Advances in the Simulation and Modeling of Complex Systems using Dynamical Graph Grammars
by: Medwedeff, Eric, et al.
Published: (2024)
by: Medwedeff, Eric, et al.
Published: (2024)
Learning Chemotherapy Drug Action via Universal Physics-Informed Neural Networks
by: Podina, Lena, et al.
Published: (2024)
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)
by: Koptev, Pavel, et al.
Published: (2026)
Socrates-Mol: Self-Oriented Cognitive Reasoning through Autonomous Trial-and-Error with Empirical-Bayesian Screening for Molecules
by: Wang, Xiangru, et al.
Published: (2025)
by: Wang, Xiangru, et al.
Published: (2025)
QSAR-Guided Generative Framework for the Discovery of Synthetically Viable Odorants
by: Pearce, Tim C., et al.
Published: (2025)
by: Pearce, Tim C., et al.
Published: (2025)
Molecular dynamics simulations with grand-canonical reweighting suggest cooperativity effects in RNA structure probing experiments
by: Calonaci, Nicola, et al.
Published: (2022)
by: Calonaci, Nicola, et al.
Published: (2022)
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
by: Zeng, Kaipeng, et al.
Published: (2024)
by: Zeng, Kaipeng, et al.
Published: (2024)
The structure is the message: preserving experimental context through tensor decomposition
by: Tan, Zhixin Cyrillus, et al.
Published: (2024)
by: Tan, Zhixin Cyrillus, 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)
by: Pengmei, Zihan, et al.
Published: (2024)
Catalytic Coagulation
by: Krapivsky, P. L., et al.
Published: (2024)
by: Krapivsky, P. L., et al.
Published: (2024)
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)
by: Chen, Zhanpeng, et al.
Published: (2025)
Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)
by: Chennakesavalu, Shriram, et al.
Published: (2024)
GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimization
by: Dey, Vishal, et al.
Published: (2025)
by: Dey, Vishal, et al.
Published: (2025)
Resolving the bias-precision paradox with stochastic causal representation learning for personalized medicine
by: Zhang, Peisong, et al.
Published: (2026)
by: Zhang, Peisong, et al.
Published: (2026)
LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024)
by: Nguyen, Tung, et al.
Published: (2024)
Variability of morphology in beat-to-beat photoplethysmographic waveform quantified with unsupervised wave-shape manifold learning for clinical assessment
by: Ho, Yu-Chieh, et al.
Published: (2023)
by: Ho, Yu-Chieh, et al.
Published: (2023)
How cancer emerges: Data-driven universal insights into tumorigenesis via hallmark networks
by: Wang, Jiahe, et al.
Published: (2025)
by: Wang, Jiahe, et al.
Published: (2025)
A measurement noise scaling law for cellular representation learning
by: Gowri, Gokul, et al.
Published: (2025)
by: Gowri, Gokul, et al.
Published: (2025)
CACTUS: Chemistry Agent Connecting Tool-Usage to Science
by: McNaughton, Andrew D., et al.
Published: (2024)
by: McNaughton, Andrew D., et al.
Published: (2024)
Similar Items
-
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026) -
An evaluation of unconditional 3D molecular generation methods
by: Buttenschoen, Martin, et al.
Published: (2025) -
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
by: Buttenschoen, Martin, et al.
Published: (2023) -
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
by: Zariquiey, Francesc Sabanes, et al.
Published: (2024) -
ProtSCAPE: Mapping the landscape of protein conformations in molecular dynamics
by: Viswanath, Siddharth, et al.
Published: (2024)