TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
Fuente:
arXiv
Saved in:
| Main Authors: | Wijaya, Kevin Tirta, Ansari, Navid, Seidel, Hans-Peter, Babaei, Vahid |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
by: Kevin Tirta Wijaya, et al.
Published: (2025)
by: Kevin Tirta Wijaya, et al.
Published: (2025)
Two-Stage Pretraining for Molecular Property Prediction in the Wild
by: Wijaya, Kevin Tirta, et al.
Published: (2024)
by: Wijaya, Kevin Tirta, et al.
Published: (2024)
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)
by: Chen, Zhanpeng, et al.
Published: (2025)
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
by: Sun, Fang, et al.
Published: (2024)
by: Sun, Fang, et al.
Published: (2024)
Generative Pseudo-Force Fields for Molecular Generation
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)
Fractional Denoising for 3D Molecular Pre-training
by: Feng, Shikun, et al.
Published: (2023)
by: Feng, Shikun, et al.
Published: (2023)
Large-Scale Knowledge Integration for Enhanced Molecular Property Prediction
by: Ghunaim, Yasir, et al.
Published: (2024)
by: Ghunaim, Yasir, et al.
Published: (2024)
Socrates-Mol: Self-Oriented Cognitive Reasoning through Autonomous Trial-and-Error with Empirical-Bayesian Screening for Molecules
by: Wang, Xiangru, et al.
Published: (2025)
by: Wang, Xiangru, et al.
Published: (2025)
Enhancing Peak Assignment in 13C NMR Spectroscopy: A Novel Approach Using Multimodal Alignment
by: Xu, Hao, et al.
Published: (2023)
by: Xu, Hao, et al.
Published: (2023)
MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
by: Zhuang, Yuanxin, et al.
Published: (2025)
by: Zhuang, Yuanxin, et al.
Published: (2025)
MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
by: Jin, Jirui, et al.
Published: (2025)
by: Jin, Jirui, et al.
Published: (2025)
Aligning Transformers with Continuous Feedback via Energy Rank Alignment
by: Chennakesavalu, Shriram, et al.
Published: (2024)
by: Chennakesavalu, Shriram, et al.
Published: (2024)
LICO: Large Language Models for In-Context Molecular Optimization
by: Nguyen, Tung, et al.
Published: (2024)
by: Nguyen, Tung, et al.
Published: (2024)
CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
by: Li, Yanting, et al.
Published: (2026)
by: Li, Yanting, et al.
Published: (2026)
Learning Chemotherapy Drug Action via Universal Physics-Informed Neural Networks
by: Podina, Lena, et al.
Published: (2024)
by: Podina, Lena, et al.
Published: (2024)
MolTC: Towards Molecular Relational Modeling In Language Models
by: Fang, Junfeng, et al.
Published: (2024)
by: Fang, Junfeng, et al.
Published: (2024)
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
by: Zeng, Kaipeng, et al.
Published: (2024)
by: Zeng, Kaipeng, et al.
Published: (2024)
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning
by: Min, Yaosen, et al.
Published: (2022)
by: Min, Yaosen, et al.
Published: (2022)
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
by: Zhu, Yuchen, et al.
Published: (2026)
by: Zhu, Yuchen, et al.
Published: (2026)
Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
by: Lin, Haitao, et al.
Published: (2025)
by: Lin, Haitao, et al.
Published: (2025)
The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
by: Dabrowski-Tumanski, Pawel, et al.
Published: (2026)
by: Dabrowski-Tumanski, Pawel, et al.
Published: (2026)
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
by: Yao, Lin, et al.
Published: (2023)
by: Yao, Lin, et al.
Published: (2023)
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation
by: Wan, Yue, et al.
Published: (2023)
by: Wan, Yue, et al.
Published: (2023)
Olfactory Label Prediction on Aroma-Chemical Pairs
by: Sisson, Laura, et al.
Published: (2023)
by: Sisson, Laura, et al.
Published: (2023)
KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual Screening
by: Koptev, Pavel, et al.
Published: (2026)
by: Koptev, Pavel, et al.
Published: (2026)
Active Learning on Synthons for Molecular Design
by: Grigg, Tom George, et al.
Published: (2025)
by: Grigg, Tom George, et al.
Published: (2025)
MolBind: Multimodal Alignment of Language, Molecules, and Proteins
by: Xiao, Teng, et al.
Published: (2024)
by: Xiao, Teng, et al.
Published: (2024)
ProtSCAPE: Mapping the landscape of protein conformations in molecular dynamics
by: Viswanath, Siddharth, et al.
Published: (2024)
by: Viswanath, Siddharth, et al.
Published: (2024)
QSAR-Guided Generative Framework for the Discovery of Synthetically Viable Odorants
by: Pearce, Tim C., et al.
Published: (2025)
by: Pearce, Tim C., et al.
Published: (2025)
Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach
by: Gupta, Abhijit
Published: (2022)
by: Gupta, Abhijit
Published: (2022)
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
by: Fu, Cong, et al.
Published: (2025)
by: Fu, Cong, et al.
Published: (2025)
Molecular Lead Optimization via Agentic Tool Planning
by: Li, Lingxiao, et al.
Published: (2026)
by: Li, Lingxiao, et al.
Published: (2026)
Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
by: Iyengar, Aniketh, et al.
Published: (2026)
by: Iyengar, Aniketh, et al.
Published: (2026)
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
by: Qayyum, Alif Bin Abdul, et al.
Published: (2024)
by: Qayyum, Alif Bin Abdul, et al.
Published: (2024)
Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification
by: Adamczyk, Jakub, et al.
Published: (2024)
by: Adamczyk, Jakub, et al.
Published: (2024)
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
by: Abeer, A N M Nafiz, et al.
Published: (2024)
by: Abeer, A N M Nafiz, et al.
Published: (2024)
Medication Recommendation via Dual Molecular Modalities and Multi-Step Enhancement
by: Mu, Shi, et al.
Published: (2024)
by: Mu, Shi, et al.
Published: (2024)
Distribution Learning for Molecular Regression
by: Shoghi, Nima, et al.
Published: (2024)
by: Shoghi, Nima, et al.
Published: (2024)
Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamics
by: Pengmei, Zihan, et al.
Published: (2024)
by: Pengmei, Zihan, et al.
Published: (2024)
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design
by: Abeer, A N M Nafiz, et al.
Published: (2024)
by: Abeer, A N M Nafiz, et al.
Published: (2024)
Similar Items
-
Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
by: Kevin Tirta Wijaya, et al.
Published: (2025) -
Two-Stage Pretraining for Molecular Property Prediction in the Wild
by: Wijaya, Kevin Tirta, et al.
Published: (2024) -
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025) -
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
by: Sun, Fang, et al.
Published: (2024) -
Generative Pseudo-Force Fields for Molecular Generation
by: Hessmann, Stefaan Simon Pierre, et al.
Published: (2026)