Copertina

Deciphering Scientific Reasoning Steps from Outcome Data for Molecule Optimization

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Liu, Zequn, Wu, Kehan, Xie, Shufang, Guo, Zekun, Zhang, Wei, Qin, Tao, Liu, Renhe, Xia, Yingce
Natura:	Preprint
Pubblicazione:	2026
Soggetti:	Biomolecules Artificial Intelligence Machine Learning
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Exploiting Pre-trained Models for Drug Target Affinity Prediction with Nearest Neighbors
di: Pei, Qizhi, et al.
Pubblicazione: (2024)

FABind: Fast and Accurate Protein-Ligand Binding
di: Pei, Qizhi, et al.
Pubblicazione: (2023)

BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations
di: Pei, Qizhi, et al.
Pubblicazione: (2023)

Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
di: Qiu, Keyue, et al.
Pubblicazione: (2024)

MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
di: Zhu, Yihan, et al.
Pubblicazione: (2025)

ControllableGPT: A Ground-Up Designed Controllable GPT for Molecule Optimization
di: Liu, Xuefeng, et al.
Pubblicazione: (2025)

PharmAgents: Building a Virtual Pharma with Large Language Model Agents
di: Gao, Bowen, et al.
Pubblicazione: (2025)

Deciphering RNA Secondary Structure Prediction: A Probabilistic K-Rook Matching Perspective
di: Tan, Cheng, et al.
Pubblicazione: (2022)

A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
di: Liu, Shengchao, et al.
Pubblicazione: (2023)

Automatic Annotation Augmentation Boosts Translation between Molecules and Natural Language
di: Zhong, Zhiqiang, et al.
Pubblicazione: (2025)

t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation
di: Wu, Juan-Ni, et al.
Pubblicazione: (2023)

Contextual Molecule Representation Learning from Chemical Reaction Knowledge
di: Tang, Han, et al.
Pubblicazione: (2024)

DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
di: Li, Kun, et al.
Pubblicazione: (2025)

Phenotypic Profile-Informed Generation of Drug-Like Molecules via Dual-Channel Variational Autoencoders
di: Liu, Hui, et al.
Pubblicazione: (2025)

Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization
di: Dey, Vishal, et al.
Pubblicazione: (2025)

Deciphering the unique dynamic activation pathway in a G protein-coupled receptor enables unveiling biased signaling and identifying cryptic allosteric sites in conformational intermediates
di: Fan, Jigang, et al.
Pubblicazione: (2025)

ProtTeX: Structure-In-Context Reasoning and Editing of Proteins with Large Language Models
di: Ma, Zicheng, et al.
Pubblicazione: (2025)

CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
di: Lin, Haitao, et al.
Pubblicazione: (2024)

NS-Pep: De novo Peptide Design with Non-Standard Amino Acids
di: Guo, Tao, et al.
Pubblicazione: (2025)

End-to-End Reverse Screening Identifies Protein Targets of Small Molecules Using HelixFold3
di: Xu, Shengjie, et al.
Pubblicazione: (2026)

Conditioned Generative Modeling of Molecular Glues: A Realistic AI Approach for Synthesizable Drug-like Molecules
di: Islam, Naeyma N., et al.
Pubblicazione: (2026)

Fragment-Masked Diffusion for Molecular Optimization
di: Li, Kun, et al.
Pubblicazione: (2024)

The Dance of Atoms-De Novo Protein Design with Diffusion Model
di: Qin, Yujie, et al.
Pubblicazione: (2025)

MuCO: Generative Peptide Cyclization Empowered by Multi-stage Conformation Optimization
di: Wang, Yitian, et al.
Pubblicazione: (2026)

BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature
di: Yan, Jiaxian, et al.
Pubblicazione: (2026)

Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular Representation
di: Wu, Juan-Ni, et al.
Pubblicazione: (2024)

UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
di: Feng, Shikun, et al.
Pubblicazione: (2024)

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
di: Liu, Yunchao, et al.
Pubblicazione: (2024)

Repurformer: Transformers for Repurposing-Aware Molecule Generation
di: Lee, Changhun, et al.
Pubblicazione: (2024)

Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
di: Wei, Chen, et al.
Pubblicazione: (2026)

Improving Protein Sequence Design through Designability Preference Optimization
di: Xue, Fanglei, et al.
Pubblicazione: (2025)

Deep Lead Optimization: Leveraging Generative AI for Structural Modification
di: Zhang, Odin, et al.
Pubblicazione: (2024)

Protein Design with Dynamic Protein Vocabulary
di: Liu, Nuowei, et al.
Pubblicazione: (2025)

From Sentences to Sequences: Rethinking Languages in Biological System
di: Liu, Ke, et al.
Pubblicazione: (2025)

A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
di: Tang, Xiangru, et al.
Pubblicazione: (2024)

AnnoDPO: Protein Functional Annotation Learning with Direct Preference Optimization
di: Jiang, Zixuan, et al.
Pubblicazione: (2025)

Unraveling the Potential of Diffusion Models in Small Molecule Generation
di: Zhang, Peining, et al.
Pubblicazione: (2025)

Open-Source Molecular Processing Pipeline for Generating Molecules
di: Shreyas, V, et al.
Pubblicazione: (2024)

TAGMol: Target-Aware Gradient-guided Molecule Generation
di: Dorna, Vineeth, et al.
Pubblicazione: (2024)

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