Imagen de Portada

Do we need equivariant models for molecule generation?

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Nowara, Ewa M., Rackers, Joshua, Suriana, Patricia, Kessel, Pan, Shen, Max, Watkins, Andrew Martin, Maser, Michael
Formato:	Preprint
Publicado:	2025
Materias:	Machine Learning Quantitative Methods
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

3D molecule generation by denoising voxel grids
por: Pinheiro, Pedro O., et al.
Publicado: (2023)

Polyformer: a generative framework for thermodynamic modeling of polymeric molecules
por: Valentini, Alessio, et al.
Publicado: (2026)

Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction
por: Adrian, Matthew, et al.
Publicado: (2025)

Single molecule localization microscopy challenge: a biologically inspired benchmark for long-sequence modeling
por: Valeh, Fatemeh, et al.
Publicado: (2026)

Loop-Diffusion: an equivariant diffusion model for designing and scoring protein loops
por: Borisiak, Kevin, et al.
Publicado: (2024)

CoVAE: correlated multimodal generative modeling
por: Caretti, Federico, et al.
Publicado: (2026)

MassSpecGym: A benchmark for the discovery and identification of molecules
por: Bushuiev, Roman, et al.
Publicado: (2024)

A collaborative constrained graph diffusion model for the generation of realistic synthetic molecules
por: Ruiz-Botella, Manuel, et al.
Publicado: (2025)

Attribution assignment for deep-generative sequence models enables interpretability analysis using positive-only data
por: Frank, Robert, et al.
Publicado: (2025)

Why we need all the organisms: an exploration of the Monarch knowledge graph to aid mechanism discovery
por: Cortes, Katherina, et al.
Publicado: (2025)

PoET: A generative model of protein families as sequences-of-sequences
por: Truong Jr, Timothy F., et al.
Publicado: (2023)

Temporal patterns in insulin needs for Type 1 diabetes
por: Degen, Isabella, et al.
Publicado: (2022)

Multi-objective generative AI for designing novel brain-targeting small molecules
por: Noori, Ayush, et al.
Publicado: (2024)

Describing the movement of molecules in reduced-dimension models
por: Savage, Natasha S.
Publicado: (2020)

Generalists vs. Specialists: Evaluating LLMs on Highly-Constrained Biophysical Sequence Optimization Tasks
por: Chen, Angelica, et al.
Publicado: (2024)

Expanding functional protein sequence space using high entropy generative models
por: Netti, Roberto, et al.
Publicado: (2026)

Beyond Atoms: Evaluating Electron Density Representation for 3D Molecular Learning
por: Suriana, Patricia, et al.
Publicado: (2025)

Accelerating the inference of string generation-based chemical reaction models for industrial applications
por: Andronov, Mikhail, et al.
Publicado: (2024)

A robust generalizable device-agnostic deep learning model for sleep-wake determination from triaxial wrist accelerometry
por: Montazeri, Nasim, et al.
Publicado: (2025)

Predicting and generating antibiotics against future pathogens with ApexOracle
por: Leng, Tianang, et al.
Publicado: (2025)

scDiffusion: conditional generation of high-quality single-cell data using diffusion model
por: Luo, Erpai, et al.
Publicado: (2024)

TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology
por: Chevalier, Alexis, et al.
Publicado: (2025)

DisProtEdit: Exploring Disentangled Representations for Multi-Attribute Protein Editing
por: Ku, Max, et al.
Publicado: (2025)

How Well Do Large-Scale Chemical Language Models Transfer to Downstream Tasks?
por: Sagawa, Tatsuya, et al.
Publicado: (2026)

Training Dynamics of Learning 3D-Rotational Equivariance
por: Shen, Max W., et al.
Publicado: (2025)

Chemical Language Model Linker: blending text and molecules with modular adapters
por: Deng, Yifan, et al.
Publicado: (2024)

Augmenting generative models with biomedical knowledge graphs improves targeted drug discovery
por: Malusare, Aditya, et al.
Publicado: (2025)

Disentangling History and Propagation Dependencies in Cross-Subject Knee Contact Stress Prediction Using a Shared MeshGraphNet Backbone
por: Pan, Zhengye, et al.
Publicado: (2026)

Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
por: Guo, Jinjiang
Publicado: (2026)

Inferring processes within dynamic forest models using hybrid modeling
por: Pichler, Maximilian, et al.
Publicado: (2025)

MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
por: Zhuang, Yuanxin, et al.
Publicado: (2025)

The limits of bio-molecular modeling with large language models : a cross-scale evaluation
por: Xu, Yaxin, et al.
Publicado: (2026)

From thermodynamics to protein design: Diffusion models for biomolecule generation towards autonomous protein engineering
por: Li, Wen-ran, et al.
Publicado: (2025)

Improved motif-scaffolding with SE(3) flow matching
por: Yim, Jason, et al.
Publicado: (2024)

Spatiodynamic inference using vision-based generative modelling
por: Park, Jun Won, et al.
Publicado: (2025)

Autofocused oracles for model-based design
por: Fannjiang, Clara, et al.
Publicado: (2020)

Benchmarking community drug response prediction models: datasets, models, tools, and metrics for cross-dataset generalization analysis
por: Partin, Alexander, et al.
Publicado: (2025)

FoldSAE: Learning to Steer Protein Folding Through Sparse Representations
por: Zarzecki, Wojciech, et al.
Publicado: (2025)

minAction.net: Energy-First Neural Architecture Design -- From Biological Principles to Systematic Validation
por: Frasch, Martin G.
Publicado: (2026)

Machine Learning Applied to the Detection of Mycotoxin in Food: A Review
por: Inglis, Alan, et al.
Publicado: (2024)