JESTR: Joint Embedding Space Technique for Ranking Candidate Molecules for the Annotation of Untargeted Metabolomics Data
Fuente:
arXiv
Saved in:
| Main Authors: | Kalia, Apurva, Chen, Yan Zhou, Krishnan, Dilip, Hassoun, Soha |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
by: Ünlü, Atabey, et al.
Published: (2023)
by: Ünlü, Atabey, et al.
Published: (2023)
LAFA: A Framework for Reproducible Longitudinal Assessment of Protein Function Annotation Models
by: Phan, An, et al.
Published: (2026)
by: Phan, An, et al.
Published: (2026)
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions
by: Ferri, Francesco, et al.
Published: (2024)
by: Ferri, Francesco, et al.
Published: (2024)
AMPCliff: quantitative definition and benchmarking of activity cliffs in antimicrobial peptides
by: Li, Kewei, et al.
Published: (2024)
by: Li, Kewei, 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)
by: Wang, Yiquan, et al.
Published: (2025)
Frequency-Space Mechanics: A Sequence and Coordinate-Free Representation for Protein Function Prediction
by: Reilly, Charles B
Published: (2026)
by: Reilly, Charles B
Published: (2026)
From Words to Molecules: A Survey of Large Language Models in Chemistry
by: Liao, Chang, et al.
Published: (2024)
by: Liao, Chang, et al.
Published: (2024)
Applications of Modular Co-Design for De Novo 3D Molecule Generation
by: Reidenbach, Danny, et al.
Published: (2025)
by: Reidenbach, Danny, et al.
Published: (2025)
L+M-24: Building a Dataset for Language + Molecules @ ACL 2024
by: Edwards, Carl, et al.
Published: (2024)
by: Edwards, Carl, et al.
Published: (2024)
Marginal Girsanov Reweighting: Stable Variance Reduction for Long-Timescale Dynamics from Biased Simulation
by: Wang, Yan, et al.
Published: (2025)
by: Wang, Yan, et al.
Published: (2025)
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
by: Zheng, Xinzhe, et al.
Published: (2025)
by: Zheng, Xinzhe, et al.
Published: (2025)
HelixDesign-Binder: A Scalable Production-Grade Platform for Binder Design Built on HelixFold3
by: Gao, Jie, et al.
Published: (2025)
by: Gao, Jie, et al.
Published: (2025)
ProDCARL: Reinforcement Learning-Aligned Diffusion Models for De Novo Antimicrobial Peptide Design
by: Sheng, Fang, et al.
Published: (2026)
by: Sheng, Fang, et al.
Published: (2026)
Pharmacology Knowledge Graphs: Do We Need Chemical Structure for Drug Repurposing?
by: Abo-Dahab, Youssef, et al.
Published: (2026)
by: Abo-Dahab, Youssef, et al.
Published: (2026)
Multimodal Spatial Omics: From Data Acquisition to Computational Integration
by: Isik, Esra Busra, et al.
Published: (2026)
by: Isik, Esra Busra, et al.
Published: (2026)
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
by: Gu, Siyi, et al.
Published: (2024)
by: Gu, Siyi, et al.
Published: (2024)
Protein folding classes -- High-dimensional geometry of amino acid composition space revisited
by: Mao, Boryeu
Published: (2025)
by: Mao, Boryeu
Published: (2025)
GoForth: Language Models for RNA Design under Structure, Sequence, and Coding Constraints
by: Lindsey, Michael
Published: (2026)
by: Lindsey, Michael
Published: (2026)
Benchmarking structure-based three-dimensional molecular generative models using GenBench3D: ligand conformation quality matters
by: Baillif, Benoit, et al.
Published: (2024)
by: Baillif, Benoit, et al.
Published: (2024)
Canonicalization of the E value from BLAST similarity search -- dissimilarity measure and distance function for a metric space of protein sequences
by: Mao, Boryeu
Published: (2025)
by: Mao, Boryeu
Published: (2025)
AntiFold: Improved antibody structure-based design using inverse folding
by: Høie, Magnus Haraldson, et al.
Published: (2024)
by: Høie, Magnus Haraldson, et al.
Published: (2024)
HelixVS: Deep Learning-Enhanced Structure-Based Platform for Screening and Design
by: Zhang, Shanzhuo, et al.
Published: (2025)
by: Zhang, Shanzhuo, et al.
Published: (2025)
EscalNet: Learn isotropic representation space for biomolecular dynamics based on effective energy
by: Zuo, Guanghong
Published: (2025)
by: Zuo, Guanghong
Published: (2025)
Network Pharmacology Framework Characterizes Polypharmacological Properties of Dietary Flavonoids: Integration of Computational, Experimental, and Epidemiological Evidence
by: Fujisaki, Koyo, et al.
Published: (2026)
by: Fujisaki, Koyo, et al.
Published: (2026)
Persistent Sheaf Laplacian Analysis of Protein Flexibility
by: Hayes, Nicole, et al.
Published: (2025)
by: Hayes, Nicole, et al.
Published: (2025)
Raman Spectroscopy Reveals Photobiomodulation-Induced α-Helix to β-Sheet Transition in Tubulins: Potential Implications for Alzheimer's and Other Neurodegenerative Diseases
by: Di Gregorio, Elisabetta, et al.
Published: (2023)
by: Di Gregorio, Elisabetta, et al.
Published: (2023)
mRNA Folding Algorithms for Structure and Codon Optimization
by: Ward, Max, et al.
Published: (2025)
by: Ward, Max, et al.
Published: (2025)
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions
by: Clark, Joseph D., et al.
Published: (2025)
by: Clark, Joseph D., et al.
Published: (2025)
Quantifying the uncertainty of molecular dynamics simulations : Good-Turing statistics revisited
by: Tsampazi, Vasiliki, et al.
Published: (2026)
by: Tsampazi, Vasiliki, et al.
Published: (2026)
Predicting Protein-Nucleic Acid Flexibility Using Persistent Sheaf Laplacians
by: Hayes, Nicole, et al.
Published: (2025)
by: Hayes, Nicole, et al.
Published: (2025)
Quantification of protein homodimer affinity using native mass spectrometry
by: Schulte, Jonathan, et al.
Published: (2025)
by: Schulte, Jonathan, et al.
Published: (2025)
Conformational landscapes in cryo-ET data based on MD simulations
by: Jonic, Slavica
Published: (2026)
by: Jonic, Slavica
Published: (2026)
Combining oligo pools and Golden Gate cloning to create protein variant libraries or guide RNA libraries for CRISPR applications
by: Valero, Alicia Maciá, et al.
Published: (2024)
by: Valero, Alicia Maciá, et al.
Published: (2024)
Non-perturbative Bacterial Identification Directly from Solid Agar Plates Using Raman
by: Kim, Jeong Hee, et al.
Published: (2026)
by: Kim, Jeong Hee, et al.
Published: (2026)
VARIANT: Web Server for Decoding and Analyzing Viral Mutations at Genome and Protein Levels
by: Wang, Rui, et al.
Published: (2026)
by: Wang, Rui, et al.
Published: (2026)
Substrate Prediction for RiPP Biosynthetic Enzymes via Masked Language Modeling and Transfer Learning
by: Clark, Joseph D., et al.
Published: (2024)
by: Clark, Joseph D., et al.
Published: (2024)
Scoring-Assisted Generative Exploration for Proteins (SAGE-Prot): A Framework for Multi-Objective Protein Optimization via Iterative Sequence Generation and Evaluation
by: Lim, Hocheol, et al.
Published: (2025)
by: Lim, Hocheol, et al.
Published: (2025)
Impact of Force Field Polarization on Correlated Motions of Proteins
by: Milinski, Ana, et al.
Published: (2025)
by: Milinski, Ana, et al.
Published: (2025)
Towards a Unified Framework for Determining Conformational Ensembles of Disordered Proteins
by: Ghafouri, Hamidreza, et al.
Published: (2025)
by: Ghafouri, Hamidreza, et al.
Published: (2025)
Characterizing the Conformational States of G Protein Coupled Receptors Generated with AlphaFold
by: Chib, Garima, et al.
Published: (2025)
by: Chib, Garima, et al.
Published: (2025)
Similar Items
-
Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
by: Ünlü, Atabey, et al.
Published: (2023) -
LAFA: A Framework for Reproducible Longitudinal Assessment of Protein Function Annotation Models
by: Phan, An, et al.
Published: (2026) -
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions
by: Ferri, Francesco, et al.
Published: (2024) -
AMPCliff: quantitative definition and benchmarking of activity cliffs in antimicrobial peptides
by: Li, Kewei, 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)