Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
Fuente:
arXiv
Guardado en:
| Autores principales: | Iyengar, Aniketh, Han, Jiaqi, Sun, Pengwei, Jiang, Mingjian, Xie, Jianwen, Ermon, Stefano |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
GEOM-QM9 & GEOM-DRUGS preprocessed conformer pickles (Align Your Structures, ICLR 2026)
por: Iyengar, Aniketh, et al.
Publicado: (2026)
por: Iyengar, Aniketh, et al.
Publicado: (2026)
Equivariant Graph Neural Operator for Modeling 3D Dynamics
por: Xu, Minkai, et al.
Publicado: (2024)
por: Xu, Minkai, et al.
Publicado: (2024)
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
por: Gu, Siyi, et al.
Publicado: (2024)
por: Gu, Siyi, et al.
Publicado: (2024)
MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
por: Zhuang, Yuanxin, et al.
Publicado: (2025)
por: Zhuang, Yuanxin, et al.
Publicado: (2025)
Learning to Extend Molecular Scaffolds with Structural Motifs
por: Maziarz, Krzysztof, et al.
Publicado: (2021)
por: Maziarz, Krzysztof, et al.
Publicado: (2021)
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
por: Laabid, Najwa, et al.
Publicado: (2024)
por: Laabid, Najwa, et al.
Publicado: (2024)
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs
por: Chatzianastasis, Michail, et al.
Publicado: (2024)
por: Chatzianastasis, Michail, et al.
Publicado: (2024)
Aligned Manifold Property and Topology Point Clouds for Learning Molecular Properties
por: Mihalcea, Alexander
Publicado: (2025)
por: Mihalcea, Alexander
Publicado: (2025)
Simulation-free Structure Learning for Stochastic Dynamics
por: Rimawi-Fine, Noah El, et al.
Publicado: (2025)
por: Rimawi-Fine, Noah El, et al.
Publicado: (2025)
Decoupled Sequence and Structure Generation for Realistic Antibody Design
por: Kim, Nayoung, et al.
Publicado: (2024)
por: Kim, Nayoung, et al.
Publicado: (2024)
MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
por: Jin, Jirui, et al.
Publicado: (2025)
por: Jin, Jirui, et al.
Publicado: (2025)
Breaking the Bottlenecks: Scalable Diffusion Models for 3D Molecular Generation
por: Das, Adrita, et al.
Publicado: (2026)
por: Das, Adrita, et al.
Publicado: (2026)
Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks
por: Xie, HongXin, et al.
Publicado: (2025)
por: Xie, HongXin, et al.
Publicado: (2025)
Molecular Odor Prediction with Harmonic Modulated Feature Mapping and Chemically-Informed Loss
por: Xie, HongXin, et al.
Publicado: (2025)
por: Xie, HongXin, et al.
Publicado: (2025)
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity
por: Jang, Hyosoon, et al.
Publicado: (2024)
por: Jang, Hyosoon, et al.
Publicado: (2024)
What Molecular Structure Cannot Tell Us: A Taxonomy of Explainability Gaps in GNN-Based Drug Toxicity Prediction
por: Dietrich, Juergen
Publicado: (2026)
por: Dietrich, Juergen
Publicado: (2026)
CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
por: Li, Yanting, et al.
Publicado: (2026)
por: Li, Yanting, et al.
Publicado: (2026)
Learning the Language of Protein Structure
por: Gaujac, Benoit, et al.
Publicado: (2024)
por: Gaujac, Benoit, et al.
Publicado: (2024)
Aligned Diffusion Schrödinger Bridges
por: Somnath, Vignesh Ram, et al.
Publicado: (2023)
por: Somnath, Vignesh Ram, et al.
Publicado: (2023)
MAMMAL -- Molecular Aligned Multi-Modal Architecture and Language
por: Shoshan, Yoel, et al.
Publicado: (2024)
por: Shoshan, Yoel, et al.
Publicado: (2024)
Motif-aware Attribute Masking for Molecular Graph Pre-training
por: Inae, Eric, et al.
Publicado: (2023)
por: Inae, Eric, et al.
Publicado: (2023)
Flow-Matching Based Refiner for Molecular Conformer Generation
por: Xu, Xiangyang, et al.
Publicado: (2025)
por: Xu, Xiangyang, et al.
Publicado: (2025)
Data-Efficient Sleep Staging with Synthetic Time Series Pretraining
por: Grieger, Niklas, et al.
Publicado: (2024)
por: Grieger, Niklas, et al.
Publicado: (2024)
Enhancing TCR-Peptide Interaction Prediction with Pretrained Language Models and Molecular Representations
por: Qi, Cong, et al.
Publicado: (2025)
por: Qi, Cong, et al.
Publicado: (2025)
Zero-Shot Learning with Subsequence Reordering Pretraining for Compound-Protein Interaction
por: Zhang, Hongzhi, et al.
Publicado: (2025)
por: Zhang, Hongzhi, et al.
Publicado: (2025)
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
por: Hassan, Majdi, et al.
Publicado: (2024)
por: Hassan, Majdi, et al.
Publicado: (2024)
Learning Molecular Representation in a Cell
por: Liu, Gang, et al.
Publicado: (2024)
por: Liu, Gang, et al.
Publicado: (2024)
Hashing for Protein Structure Similarity Search
por: Han, Jin, et al.
Publicado: (2024)
por: Han, Jin, et al.
Publicado: (2024)
Ankh3: Multi-Task Pretraining with Sequence Denoising and Completion Enhances Protein Representations
por: Alsamkary, Hazem, et al.
Publicado: (2025)
por: Alsamkary, Hazem, et al.
Publicado: (2025)
Triangle Multiplication Is All You Need For Biomolecular Structure Representations
por: Ouyang-Zhang, Jeffrey, et al.
Publicado: (2025)
por: Ouyang-Zhang, Jeffrey, et al.
Publicado: (2025)
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
por: Wang, Runzhong, et al.
Publicado: (2025)
por: Wang, Runzhong, et al.
Publicado: (2025)
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
por: Qayyum, Alif Bin Abdul, et al.
Publicado: (2024)
por: Qayyum, Alif Bin Abdul, et al.
Publicado: (2024)
Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models
por: Lacombe, Romain, et al.
Publicado: (2024)
por: Lacombe, Romain, et al.
Publicado: (2024)
Multi-scale Graph Autoregressive Modeling: Molecular Property Prediction via Next Token Prediction
por: Jiang, Zhuoyang, et al.
Publicado: (2026)
por: Jiang, Zhuoyang, et al.
Publicado: (2026)
Clin-JEPA: A Multi-Phase Co-Training Framework for Joint-Embedding Predictive Pretraining on EHR Patient Trajectories
por: Yang, Yixuan, et al.
Publicado: (2026)
por: Yang, Yixuan, et al.
Publicado: (2026)
Integrating Biological-Informed Recurrent Neural Networks for Glucose-Insulin Dynamics Modeling
por: De Carli, Stefano, et al.
Publicado: (2025)
por: De Carli, Stefano, et al.
Publicado: (2025)
EPO: Diverse and Realistic Protein Ensemble Generation via Energy Preference Optimization
por: Sun, Yuancheng, et al.
Publicado: (2025)
por: Sun, Yuancheng, et al.
Publicado: (2025)
Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors
por: Kim, Hyeonah, et al.
Publicado: (2026)
por: Kim, Hyeonah, et al.
Publicado: (2026)
Deep Learning Framework for RNA Inverse Folding with Geometric Structure Potentials
por: Yao, Annabelle
Publicado: (2025)
por: Yao, Annabelle
Publicado: (2025)
Exploring Molecular Odor Taxonomies for Structure-based Odor Predictions using Machine Learning
por: Sajan, Akshay, et al.
Publicado: (2025)
por: Sajan, Akshay, et al.
Publicado: (2025)
Ejemplares similares
-
GEOM-QM9 & GEOM-DRUGS preprocessed conformer pickles (Align Your Structures, ICLR 2026)
por: Iyengar, Aniketh, et al.
Publicado: (2026) -
Equivariant Graph Neural Operator for Modeling 3D Dynamics
por: Xu, Minkai, et al.
Publicado: (2024) -
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
por: Gu, Siyi, et al.
Publicado: (2024) -
MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
por: Zhuang, Yuanxin, et al.
Publicado: (2025) -
Learning to Extend Molecular Scaffolds with Structural Motifs
por: Maziarz, Krzysztof, et al.
Publicado: (2021)