Saved in:
| Main Authors: | Gou, Yuxin, Wu, Aming, Hong, Richang, Wang, Meng |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2511.09564 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring
by: Kim, Taewon, et al.
Published: (2024)
by: Kim, Taewon, et al.
Published: (2024)
Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
by: Xia, Xin, et al.
Published: (2024)
by: Xia, Xin, et al.
Published: (2024)
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
by: Takaba, Kenichiro, et al.
Published: (2023)
by: Takaba, Kenichiro, et al.
Published: (2023)
Physical probes expose and alleviate chemical-environment collapse in molecular representations
by: Fang, Jiebin, et al.
Published: (2026)
by: Fang, Jiebin, et al.
Published: (2026)
Solvaformer: an SE(3)-equivariant graph transformer for small molecule solubility prediction
by: Broadbent, Jonathan, et al.
Published: (2025)
by: Broadbent, Jonathan, et al.
Published: (2025)
Human-level molecular optimization driven by mol-gene evolution
by: Fang, Jiebin, et al.
Published: (2024)
by: Fang, Jiebin, et al.
Published: (2024)
Machine learning meets mass spectrometry: a focused perspective
by: Boiko, Daniil A., et al.
Published: (2024)
by: Boiko, Daniil A., et al.
Published: (2024)
Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy
by: Tang, Hao, et al.
Published: (2024)
by: Tang, Hao, et al.
Published: (2024)
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction
by: Hu, Junling
Published: (2024)
by: Hu, Junling
Published: (2024)
MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)
by: Chen, Zhanpeng, et al.
Published: (2025)
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
by: Yang, Liujia, et al.
Published: (2026)
by: Yang, Liujia, et al.
Published: (2026)
On the design space between molecular mechanics and machine learning force fields
by: Wang, Yuanqing, et al.
Published: (2024)
by: Wang, Yuanqing, et al.
Published: (2024)
A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle Attention
by: Su, Qun, et al.
Published: (2025)
by: Su, Qun, et al.
Published: (2025)
MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
by: Wu, Yuyang, et al.
Published: (2025)
by: Wu, Yuyang, et al.
Published: (2025)
Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
by: Lu, Xin-Yu, et al.
Published: (2026)
by: Lu, Xin-Yu, et al.
Published: (2026)
Language models in molecular discovery
by: Janakarajan, Nikita, et al.
Published: (2023)
by: Janakarajan, Nikita, et al.
Published: (2023)
Relativistic unitary coupled cluster method for ground-state molecular properties
by: Majee, Kamal, et al.
Published: (2025)
by: Majee, Kamal, et al.
Published: (2025)
Efficient molecular conformation generation with quantum-inspired algorithm
by: Li, Yunting, et al.
Published: (2024)
by: Li, Yunting, et al.
Published: (2024)
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
by: Li, Yunrui, et al.
Published: (2024)
by: Li, Yunrui, et al.
Published: (2024)
QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry
by: Xie, Jiaqing, et al.
Published: (2025)
by: Xie, Jiaqing, et al.
Published: (2025)
Agentic Discovery of Exchange-Correlation Density Functionals
by: Duston, Titouan, et al.
Published: (2026)
by: Duston, Titouan, et al.
Published: (2026)
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
by: Jin, Yongqi, et al.
Published: (2025)
by: Jin, Yongqi, et al.
Published: (2025)
Spin-Adapted Neural Network Wavefunctions in Real Space
by: Li, Ruichen, et al.
Published: (2025)
by: Li, Ruichen, et al.
Published: (2025)
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
by: Zeng, Boshen, et al.
Published: (2024)
by: Zeng, Boshen, et al.
Published: (2024)
Multi-objective fluorescent molecule design with a data-physics dual-driven generative framework
by: Li, Yanheng, et al.
Published: (2026)
by: Li, Yanheng, et al.
Published: (2026)
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
by: Dral, Pavlo O., et al.
Published: (2023)
by: Dral, Pavlo O., et al.
Published: (2023)
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
by: Yu, Haiyang, et al.
Published: (2023)
by: Yu, Haiyang, et al.
Published: (2023)
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
by: Zhang, Odin, et al.
Published: (2024)
by: Zhang, Odin, et al.
Published: (2024)
Cooperative molecular structure in polaritonic and dark states
by: Cederbaum, Lorenz S.
Published: (2021)
by: Cederbaum, Lorenz S.
Published: (2021)
Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials
by: Matin, Sakib, et al.
Published: (2025)
by: Matin, Sakib, et al.
Published: (2025)
Constructing and explaining machine learning models for chemistry: example of the exploration and design of boron-based Lewis acids
by: Fenogli, Juliette, et al.
Published: (2025)
by: Fenogli, Juliette, et al.
Published: (2025)
Universally applicable and tunable graph-based coarse-graining for Machine learning force fields
by: Brunken, Christoph, et al.
Published: (2025)
by: Brunken, Christoph, et al.
Published: (2025)
BioMD: All-atom Generative Model for Biomolecular Dynamics Simulation
by: Feng, Bin, et al.
Published: (2025)
by: Feng, Bin, et al.
Published: (2025)
$Δ$-ML Ensembles for Selecting Quantum Chemistry Methods to Compute Intermolecular Interactions
by: Wallace, Austin M., et al.
Published: (2025)
by: Wallace, Austin M., et al.
Published: (2025)
Prospects for Using Artificial Intelligence to Understand Intrinsic Kinetics of Heterogeneous Catalytic Reactions
by: Medford, Andrew J., et al.
Published: (2025)
by: Medford, Andrew J., et al.
Published: (2025)
Flow matching for reaction pathway generation
by: Tuo, Ping, et al.
Published: (2025)
by: Tuo, Ping, et al.
Published: (2025)
SMILES-Inspired Transfer Learning for Quantum Operators in Generative Quantum Eigensolver
by: Yin, Zhi, et al.
Published: (2025)
by: Yin, Zhi, et al.
Published: (2025)
MDCrow: Automating Molecular Dynamics Workflows with Large Language Models
by: Campbell, Quintina, et al.
Published: (2025)
by: Campbell, Quintina, et al.
Published: (2025)
AI-Driven Scholarly Peer Review via Persistent Workflow Prompting, Meta-Prompting, and Meta-Reasoning
by: Markhasin, Evgeny
Published: (2025)
by: Markhasin, Evgeny
Published: (2025)
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning
by: Chen, Shuan, et al.
Published: (2025)
by: Chen, Shuan, et al.
Published: (2025)
Similar Items
-
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring
by: Kim, Taewon, et al.
Published: (2024) -
Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
by: Xia, Xin, et al.
Published: (2024) -
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
by: Takaba, Kenichiro, et al.
Published: (2023) -
Physical probes expose and alleviate chemical-environment collapse in molecular representations
by: Fang, Jiebin, et al.
Published: (2026) -
Solvaformer: an SE(3)-equivariant graph transformer for small molecule solubility prediction
by: Broadbent, Jonathan, et al.
Published: (2025)