Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design
Fuente:
arXiv
Guardado en:
| Autores principales: | Abeer, A N M Nafiz, Jantre, Sanket, Urban, Nathan M, Yoon, Byung-Jun |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
por: Abeer, A N M Nafiz, et al.
Publicado: (2024)
por: Abeer, A N M Nafiz, et al.
Publicado: (2024)
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
por: Qayyum, Alif Bin Abdul, et al.
Publicado: (2024)
por: Qayyum, Alif Bin Abdul, et al.
Publicado: (2024)
Active Learning on Synthons for Molecular Design
por: Grigg, Tom George, et al.
Publicado: (2025)
por: Grigg, Tom George, et al.
Publicado: (2025)
Deep Generative Modeling for Identification of Noisy, Non-Stationary Dynamical Systems
por: Voina, Doris, et al.
Publicado: (2024)
por: Voina, Doris, et al.
Publicado: (2024)
Efficient design of rna sequences with desired properties, structure, and motifs using a grammar variational autoencoder
por: Zarnaghinaghsh, Narges, et al.
Publicado: (2025)
por: Zarnaghinaghsh, Narges, et al.
Publicado: (2025)
Identification of Capture Phases in Nanopore Protein Sequencing Data Using a Deep Learning Model
por: Martin, Annabelle, et al.
Publicado: (2025)
por: Martin, Annabelle, et al.
Publicado: (2025)
Multi-Objective Latent Space Optimization of Generative Molecular Design Models
por: Abeer, A N M Nafiz, et al.
Publicado: (2022)
por: Abeer, A N M Nafiz, et al.
Publicado: (2022)
Leveraging Transformer Models to Capture Multi-Scale Dynamics in Biomolecules by nano-GPT
por: Zeng, Wenqi, et al.
Publicado: (2025)
por: Zeng, Wenqi, et al.
Publicado: (2025)
InfoSEM: A Deep Generative Model with Informative Priors for Gene Regulatory Network Inference
por: Cui, Tianyu, et al.
Publicado: (2025)
por: Cui, Tianyu, et al.
Publicado: (2025)
Breaking the Bottlenecks: Scalable Diffusion Models for 3D Molecular Generation
por: Das, Adrita, et al.
Publicado: (2026)
por: Das, Adrita, et al.
Publicado: (2026)
Compositional Deep Probabilistic Models of DNA Encoded Libraries
por: Chen, Benson, et al.
Publicado: (2023)
por: Chen, Benson, et al.
Publicado: (2023)
Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models
por: Lacombe, Romain, et al.
Publicado: (2024)
por: Lacombe, Romain, et al.
Publicado: (2024)
CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
por: Li, Yanting, et al.
Publicado: (2026)
por: Li, Yanting, et al.
Publicado: (2026)
Uncertainty-Guided Model Selection for Tabular Foundation Models in Biomolecule Efficacy Prediction
por: Li, Jie, et al.
Publicado: (2025)
por: Li, Jie, et al.
Publicado: (2025)
Graph-Theoretic Models for the Prediction of Molecular Measurements
por: Niane, Anna, et al.
Publicado: (2026)
por: Niane, Anna, et al.
Publicado: (2026)
Question Rephrasing for Quantifying Uncertainty in Large Language Models: Applications in Molecular Chemistry Tasks
por: Chen, Zizhang, et al.
Publicado: (2024)
por: Chen, Zizhang, et al.
Publicado: (2024)
Deep Active Learning based Experimental Design to Uncover Synergistic Genetic Interactions for Host Targeted Therapeutics
por: Zhu, Haonan, et al.
Publicado: (2025)
por: Zhu, Haonan, et al.
Publicado: (2025)
Spatiodynamic inference using vision-based generative modelling
por: Park, Jun Won, et al.
Publicado: (2025)
por: Park, Jun Won, et al.
Publicado: (2025)
Deep Neural Cellular Potts Models
por: Minartz, Koen, et al.
Publicado: (2025)
por: Minartz, Koen, et al.
Publicado: (2025)
Drug Discovery SMILES-to-Pharmacokinetics Diffusion Models with Deep Molecular Understanding
por: Hu, Bing, et al.
Publicado: (2024)
por: Hu, Bing, et al.
Publicado: (2024)
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning
por: Zhang, Jiying, et al.
Publicado: (2024)
por: Zhang, Jiying, et al.
Publicado: (2024)
Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs
por: Graber, David, et al.
Publicado: (2025)
por: Graber, David, et al.
Publicado: (2025)
Leveraging Phytolith Research using Artificial Intelligence
por: Ramón, Andrés G. Mejía, et al.
Publicado: (2026)
por: Ramón, Andrés G. Mejía, et al.
Publicado: (2026)
Flow-Matching Based Refiner for Molecular Conformer Generation
por: Xu, Xiangyang, et al.
Publicado: (2025)
por: Xu, Xiangyang, et al.
Publicado: (2025)
Using PyBioNetFit to Leverage Qualitative and Quantitative Data in Biological Model Parameterization and Uncertainty Quantification
por: Miller, Ely F., et al.
Publicado: (2025)
por: Miller, Ely F., et al.
Publicado: (2025)
Multi-scale Graph Autoregressive Modeling: Molecular Property Prediction via Next Token Prediction
por: Jiang, Zhuoyang, et al.
Publicado: (2026)
por: Jiang, Zhuoyang, et al.
Publicado: (2026)
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
por: Hassan, Majdi, et al.
Publicado: (2024)
por: Hassan, Majdi, et al.
Publicado: (2024)
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)
por: Guo, Jinjiang
Publicado: (2026)
A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
por: Li, Zongru, et al.
Publicado: (2026)
por: Li, Zongru, et al.
Publicado: (2026)
SigmaDock: Untwisting Molecular Docking With Fragment-Based SE(3) Diffusion
por: Prat, Alvaro, et al.
Publicado: (2025)
por: Prat, Alvaro, et al.
Publicado: (2025)
Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction
por: Maleki, Sepideh, et al.
Publicado: (2024)
por: Maleki, Sepideh, et al.
Publicado: (2024)
Can Molecular Foundation Models Know What They Don't Know? A Simple Remedy with Preference Optimization
por: He, Langzhou, et al.
Publicado: (2025)
por: He, Langzhou, et al.
Publicado: (2025)
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review
por: Vefghi, Ali, et al.
Publicado: (2025)
por: Vefghi, Ali, et al.
Publicado: (2025)
Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
por: Iyengar, Aniketh, et al.
Publicado: (2026)
por: Iyengar, Aniketh, et al.
Publicado: (2026)
Automated Model-Free Sorting of Single-Molecule Fluorescence Events Using a Deep Learning Based Hidden-State Model
por: Zeng, Wenqi, et al.
Publicado: (2025)
por: Zeng, Wenqi, et al.
Publicado: (2025)
CompassDock: Comprehensive Accurate Assessment Approach for Deep Learning-Based Molecular Docking in Inference and Fine-Tuning
por: Sarigun, Ahmet, et al.
Publicado: (2024)
por: Sarigun, Ahmet, et al.
Publicado: (2024)
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
por: Eckmann, Peter, et al.
Publicado: (2024)
por: Eckmann, Peter, et al.
Publicado: (2024)
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
por: Wang, Runzhong, et al.
Publicado: (2025)
por: Wang, Runzhong, et al.
Publicado: (2025)
MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
por: Jin, Jirui, et al.
Publicado: (2025)
por: Jin, Jirui, et al.
Publicado: (2025)
Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model
por: Malusare, Aditya, et al.
Publicado: (2024)
por: Malusare, Aditya, et al.
Publicado: (2024)
Ejemplares similares
-
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
por: Abeer, A N M Nafiz, et al.
Publicado: (2024) -
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
por: Qayyum, Alif Bin Abdul, et al.
Publicado: (2024) -
Active Learning on Synthons for Molecular Design
por: Grigg, Tom George, et al.
Publicado: (2025) -
Deep Generative Modeling for Identification of Noisy, Non-Stationary Dynamical Systems
por: Voina, Doris, et al.
Publicado: (2024) -
Efficient design of rna sequences with desired properties, structure, and motifs using a grammar variational autoencoder
por: Zarnaghinaghsh, Narges, et al.
Publicado: (2025)