MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
Fuente:
arXiv
Saved in:
| Main Authors: | Chen, Zhanpeng, Gao, Weihao, Wang, Shunyu, Zhu, Yanan, Meng, Hong, Zou, Yuexian |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025)
by: Fu, Cong, 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)
LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024)
by: Nguyen, Tung, et al.
Published: (2024)
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)
by: Zhu, Yuchen, et al.
Published: (2026)
MolTC: Towards Molecular Relational Modeling In Language Models
by: Fang, Junfeng, et al.
Published: (2024)
by: Fang, Junfeng, et al.
Published: (2024)
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)
Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)
by: Chennakesavalu, Shriram, et al.
Published: (2024)
Fractional Denoising for 3D Molecular Pre-training
by: Feng, Shikun, et al.
Published: (2023)
by: Feng, Shikun, et al.
Published: (2023)
Deep Signature: Characterization of Large-Scale Molecular Dynamics
by: Qin, Tiexin, et al.
Published: (2024)
by: Qin, Tiexin, et al.
Published: (2024)
An evaluation of unconditional 3D molecular generation methods
by: Buttenschoen, Martin, et al.
Published: (2025)
by: Buttenschoen, Martin, et al.
Published: (2025)
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
by: Zheng, Xinzhe, et al.
Published: (2025)
by: Zheng, Xinzhe, et al.
Published: (2025)
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)
GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimization
by: Dey, Vishal, et al.
Published: (2025)
by: Dey, Vishal, 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)
RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
by: Qu, Jingxiang, et al.
Published: (2025)
by: Qu, Jingxiang, et al.
Published: (2025)
A New Deep-learning-Based Approach For mRNA Optimization: High Fidelity, Computation Efficiency, and Multiple Optimization Factors
by: Gong, Zheng, et al.
Published: (2025)
by: Gong, Zheng, et al.
Published: (2025)
Assay2Mol: large language model-based drug design using BioAssay context
by: Deng, Yifan, et al.
Published: (2025)
by: Deng, Yifan, 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)
Olfactory Label Prediction on Aroma-Chemical Pairs
by: Sisson, Laura, et al.
Published: (2023)
by: Sisson, Laura, et al.
Published: (2023)
Learning the Interaction Prior for Protein-Protein Interaction Prediction: A Model-Agnostic Approach
by: Gao, Ziqi, et al.
Published: (2026)
by: Gao, Ziqi, et al.
Published: (2026)
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)
Interpretable Droplet Digital PCR Assay for Trustworthy Molecular Diagnostics
by: Wei, Yuanyuan, et al.
Published: (2025)
by: Wei, Yuanyuan, et al.
Published: (2025)
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction
by: Ghunaim, Yasir, et al.
Published: (2024)
by: Ghunaim, Yasir, et al.
Published: (2024)
Multiscale Cross-Modal Mapping of Molecular, Pathologic, and Radiologic Phenotypes in Lipid-Deficient Clear Cell Renal CellCarcinoma
by: Cui, Ying, et al.
Published: (2025)
by: Cui, Ying, et al.
Published: (2025)
ChemAU: Harness the Reasoning of LLMs in Chemical Research with Adaptive Uncertainty Estimation
by: Liu, Xinyi, et al.
Published: (2025)
by: Liu, Xinyi, et al.
Published: (2025)
GTR-CoT: Graph Traversal as Visual Chain of Thought for Molecular Structure Recognition
by: Wang, Jingchao, et al.
Published: (2025)
by: Wang, Jingchao, et al.
Published: (2025)
CROP: Integrating Topological and Spatial Structures via Cross-View Prefixes for Molecular LLMs
by: Tang, Jianting, et al.
Published: (2025)
by: Tang, Jianting, 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)
ToxReason: A Benchmark for Mechanistic Chemical Toxicity Reasoning via Adverse Outcome Pathway
by: Park, Jueon, et al.
Published: (2026)
by: Park, Jueon, 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)
SynCraft: Guiding Large Language Models to Predict Edit Sequences for Molecular Synthesizability Optimization
by: Li, Junren, et al.
Published: (2025)
by: Li, Junren, et al.
Published: (2025)
A Gait Foundation Model Predicts Multi-System Health Phenotypes from 3D Skeletal Motion
by: Gabet, Adam, et al.
Published: (2026)
by: Gabet, Adam, et al.
Published: (2026)
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)
ECGomics: An Open Platform for AI-ECG Digital Biomarker Discovery
by: Zhang, Deyun, et al.
Published: (2026)
by: Zhang, Deyun, et al.
Published: (2026)
HelixDesign-Binder: A Scalable Production-Grade Platform for Binder Design Built on HelixFold3
by: Gao, Jie, et al.
Published: (2025)
by: Gao, Jie, et al.
Published: (2025)
Test-time Adaptation for Foundation Medical Segmentation Model without Parametric Updates
by: Chen, Kecheng, et al.
Published: (2025)
by: Chen, Kecheng, et al.
Published: (2025)
fastbmRAG: A Fast Graph-Based RAG Framework for Efficient Processing of Large-Scale Biomedical Literature
by: Meng, Guofeng, et al.
Published: (2025)
by: Meng, Guofeng, et al.
Published: (2025)
Protein Representation Learning with Sequence Information Embedding: Does it Always Lead to a Better Performance?
by: Tan, Yang, et al.
Published: (2024)
by: Tan, Yang, et al.
Published: (2024)
stEnTrans: Transformer-based deep learning for spatial transcriptomics enhancement
by: Xue, Shuailin, et al.
Published: (2024)
by: Xue, Shuailin, et al.
Published: (2024)
Similar Items
-
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025) -
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
by: Wijaya, Kevin Tirta, et al.
Published: (2024) -
LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024) -
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026) -
MolTC: Towards Molecular Relational Modeling In Language Models
by: Fang, Junfeng, et al.
Published: (2024)