| Innovative Drug-like Molecule Generation from Flow-based Generative Model | Nov 12, 2022 | Computational chemistryGraph Neural Network | —Unverified | 0 | 0 |
| Active Learning for Saddle Point Calculation | Aug 10, 2021 | Active LearningComputational chemistry | —Unverified | 0 | 0 |
| Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures | Jul 7, 2025 | 3D GenerationComputational chemistry | —Unverified | 0 | 0 |
| Jointly learning relevant subgraph patterns and nonlinear models of their indicators | Jul 9, 2018 | Computational chemistryregression | —Unverified | 0 | 0 |
| Language models in molecular discovery | Sep 28, 2023 | ChatbotComputational chemistry | —Unverified | 0 | 0 |
| Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction | Oct 16, 2023 | Computational chemistryFormation Energy | —Unverified | 0 | 0 |
| Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction | Feb 22, 2025 | AutoMLComputational chemistry | —Unverified | 0 | 0 |
| Learning Invariances with Generalised Input-Convex Neural Networks | Apr 14, 2022 | Computational chemistry | —Unverified | 0 | 0 |
| A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges | Jun 28, 2023 | Computational chemistryDeep Learning | —Unverified | 0 | 0 |
| Machine Learned Force Fields: Fundamentals, its reach, and challenges | Mar 7, 2025 | Computational chemistryComputational Efficiency | —Unverified | 0 | 0 |