| Application of generative autoencoder in de novo molecular design | Nov 21, 2017 | Computational chemistry | —Unverified | 0 |
| A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction | Nov 15, 2023 | Computational chemistryDrug Discovery | —Unverified | 0 |
| Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties | Jul 24, 2024 | Computational chemistry | —Unverified | 0 |
| A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data | Mar 6, 2023 | Computational chemistry | —Unverified | 0 |
| A Transformer Model for Predicting Chemical Reaction Products from Generic Templates | Mar 4, 2025 | Computational chemistryEfficient Exploration | —Unverified | 0 |
| ChemGraph: An Agentic Framework for Computational Chemistry Workflows | Jun 3, 2025 | Computational chemistryGraph Neural Network | —Unverified | 0 |
| Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction | Feb 22, 2025 | AutoMLComputational chemistry | —Unverified | 0 |
| SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture | Nov 23, 2022 | BenchmarkingComputational chemistry | —Unverified | 0 |
| Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models | Jul 11, 2022 | Computational chemistryDeep Learning | —Unverified | 0 |
| Catalysis distillation neural network for the few shot open catalyst challenge | May 31, 2023 | Computational chemistryFew-Shot Learning | —Unverified | 0 |
