Cover Image

Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Xia, Xin, Zhang, Yajie, Zeng, Xiangxiang, Zhang, Xingyi, Zheng, Chunhou, Su, Yansen
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Artificial Intelligence Biomolecules
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
by: Zhang, Odin, et al.
Published: (2024)

Human-level molecular optimization driven by mol-gene evolution
by: Fang, Jiebin, et al.
Published: (2024)

A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization
by: Qiao, Anjie, et al.
Published: (2025)

REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring
by: Kim, Taewon, et al.
Published: (2024)

ControlMol: Adding Substructure Control To Molecule Diffusion Models
by: Zhengyang, Qi, et al.
Published: (2024)

Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks
by: Song, Yuxuan, et al.
Published: (2024)

Text-guided Diffusion Model for 3D Molecule Generation
by: Luo, Yanchen, et al.
Published: (2024)

Language models in molecular discovery
by: Janakarajan, Nikita, et al.
Published: (2023)

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
by: Huang, Yufei, et al.
Published: (2024)

ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
by: Liu, Meng, et al.
Published: (2025)

Boosting ensemble refinement with transferable force field corrections: synergistic optimization for molecular simulations
by: Gilardoni, Ivan, et al.
Published: (2023)

Molecular docking via quantum approximate optimization algorithm
by: Ding, Qi-Ming, et al.
Published: (2023)

Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking
by: Brubaker, J. Kyle, et al.
Published: (2024)

Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
by: Park, Jiwoong, et al.
Published: (2024)

Pre-trained Molecular Language Models with Random Functional Group Masking
by: Peng, Tianhao, et al.
Published: (2024)

Tokenization for Molecular Foundation Models
by: Wadell, Alexius, et al.
Published: (2024)

Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
by: Gao, Wenhao, et al.
Published: (2024)

Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
by: Gao, Wenhao, et al.
Published: (2024)

WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction
by: Wang, Fanmeng, et al.
Published: (2024)

Two-Stage Pretraining for Molecular Property Prediction in the Wild
by: Wijaya, Kevin Tirta, et al.
Published: (2024)

GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024)

Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization
by: Lee, Chanhui, et al.
Published: (2025)

Multi-objective fluorescent molecule design with a data-physics dual-driven generative framework
by: Li, Yanheng, et al.
Published: (2026)

MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures
by: Wang, Zhuoyuan, et al.
Published: (2023)

Superior Molecular Representations from Intermediate Encoder Layers
by: Pinto, Luis
Published: (2025)

Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023)

Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
by: Torren-Peraire, Paula, et al.
Published: (2023)

Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small Models
by: Zhang, Tianyu, et al.
Published: (2024)

Predicting the binding of small molecules to proteins through invariant representation of the molecular structure
by: Beccaria, R., et al.
Published: (2024)

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2
by: Chang, Junhan, et al.
Published: (2024)

ChemEval: A Comprehensive Multi-Level Chemical Evaluation for Large Language Models
by: Huang, Yuqing, et al.
Published: (2024)

SynAsk: Unleashing the Power of Large Language Models in Organic Synthesis
by: Zhang, Chonghuan, et al.
Published: (2024)

General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
by: Jian, Yue, et al.
Published: (2024)

Time-dependent DFT-based study of bacteriochlorophyll a optical properties within the B800 part of Rhodoblastus acidophilus light-harvesting complex
by: Kovaleva, Evgenia A., et al.
Published: (2025)

VTX: Real-time high-performance molecular structure and dynamics visualization software
by: Maria, Maxime, et al.
Published: (2025)

LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024)

A unified framework for coarse grained molecular dynamics of proteins with high-fidelity reconstruction
by: Zhu, Jinzhen
Published: (2024)

Leap: molecular synthesisability scoring with intermediates
by: Calvi, Antonia, et al.
Published: (2024)

Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
by: Maria, Maxime, et al.
Published: (2025)

Understanding active learning of molecular docking and its applications
by: Kim, Jeonghyeon, et al.
Published: (2024)