Cover Image

Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Ding, Yuhui, Hofmann, Thomas
Format:	Preprint
Published:	2025
Subjects:	Machine Learning Artificial Intelligence Quantitative Methods
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
by: Zheng, Xinzhe, et al.
Published: (2025)

Applications of Modular Co-Design for De Novo 3D Molecule Generation
by: Reidenbach, Danny, et al.
Published: (2025)

Equivariant Asynchronous Diffusion: An Adaptive Denoising Schedule for Accelerated Molecular Conformation Generation
by: An, Junyi, et al.
Published: (2026)

De Novo Generation of Hit-like Molecules from Gene Expression Profiles via Deep Learning
by: Li, Chen, et al.
Published: (2024)

Pretraining a Foundation Model for Small-Molecule Natural Products
by: Ding, Yuheng, et al.
Published: (2025)

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching
by: Rose, Daniel, et al.
Published: (2024)

EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions
by: Nguyen, Ngoc-Quang
Published: (2025)

Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening
by: Lyu, Jiaqing, et al.
Published: (2024)

Fast and Interpretable Protein Substructure Alignment via Optimal Transport
by: Wang, Zhiyu, et al.
Published: (2025)

UniIF: Unified Molecule Inverse Folding
by: Gao, Zhangyang, et al.
Published: (2024)

G2T-LLM: Graph-to-Tree Text Encoding for Molecule Generation with Fine-Tuned Large Language Models
by: Yu, Zhaoning, et al.
Published: (2024)

Relation-Aware Equivariant Graph Networks for Epitope-Unknown Antibody Design and Specificity Optimization
by: Wu, Lirong, et al.
Published: (2024)

Inference-Time Alignment in Diffusion Models with Reward-Guided Generation: Tutorial and Review
by: Uehara, Masatoshi, et al.
Published: (2025)

Equivariant Graph Attention Networks with Structural Motifs for Predicting Cell Line-Specific Synergistic Drug Combinations
by: Schwehr, Zachary
Published: (2024)

Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations
by: Jiang, Pengcheng, et al.
Published: (2023)

M$^{3}$-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery
by: Guo, Siyuan, et al.
Published: (2024)

Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules versus Therapeutic Peptides
by: Wang, Yiquan, et al.
Published: (2025)

Annotation-guided Protein Design with Multi-Level Domain Alignment
by: Yuan, Chaohao, et al.
Published: (2024)

Empowering Chemical Structures with Biological Insights for Scalable Phenotypic Virtual Screening
by: Lian, Xiaoqing, et al.
Published: (2026)

HSA-Net: Hierarchical and Structure-Aware Framework for Efficient and Scalable Molecular Language Modeling
by: Shao, Zihang, et al.
Published: (2025)

SCALE:Scalable Conditional Atlas-Level Endpoint transport for virtual cell perturbation prediction
by: Chen, Shuizhou, et al.
Published: (2026)

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
by: Duval, Alexandre, et al.
Published: (2023)

From Words to Molecules: A Survey of Large Language Models in Chemistry
by: Liao, Chang, et al.
Published: (2024)

MAGE: Model-Level Graph Neural Networks Explanations via Motif-based Graph Generation
by: Yu, Zhaoning, et al.
Published: (2024)

DeepCRE: Transforming Drug R&D via AI-Driven Cross-drug Response Evaluation
by: Wu, Yushuai, et al.
Published: (2024)

THFlow: A Temporally Hierarchical Flow Matching Framework for 3D Peptide Design
by: Huang, Dengdeng, et al.
Published: (2025)

RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
by: Qu, Jingxiang, et al.
Published: (2025)

Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
by: Zheng, Kangyu, et al.
Published: (2024)

mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules
by: Edwards, Carl, et al.
Published: (2025)

JESTR: Joint Embedding Space Technique for Ranking Candidate Molecules for the Annotation of Untargeted Metabolomics Data
by: Kalia, Apurva, et al.
Published: (2024)

Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)

Protein Autoregressive Modeling via Multiscale Structure Generation
by: Qu, Yanru, et al.
Published: (2026)

Entropy-Reinforced Planning with Large Language Models for Drug Discovery
by: Liu, Xuefeng, et al.
Published: (2024)

Latent Diffusion Models for Controllable RNA Sequence Generation
by: Huang, Kaixuan, et al.
Published: (2024)

Improving AlphaFlow for Efficient Protein Ensembles Generation
by: Li, Shaoning, et al.
Published: (2024)

BioArc: Discovering Optimal Neural Architectures for Biological Foundation Models
by: Fang, Yi, et al.
Published: (2025)

Domain Adaptive and Fine-grained Anomaly Detection for Single-cell Sequencing Data and Beyond
by: Xu, Kaichen, et al.
Published: (2024)

DCFold: Efficient Protein Structure Generation with Single Forward Pass
by: Zhang, Zhe, et al.
Published: (2026)

Generative modeling of protein ensembles guided by crystallographic electron densities
by: Maddipatla, Sai Advaith, et al.
Published: (2024)

Prospector Heads: Generalized Feature Attribution for Large Models & Data
by: Machiraju, Gautam, et al.
Published: (2024)