TL;DR
Self-supervised pretraining substantially improves TS prediction for previously unseen systems, lowering the median root-mean-square deviation of TS geometries on Transition1x-TMC reactions and reducing fine-tuning data requirements, enabling reliable performance even in low-data regimes.
This work introduces Top-K prompting as a robust training and inference paradigm to better capture diverse, plausible reaction predictions and establishes Top-K, plausibility-aware training as a practical new direction for robust future LLM-based synthesis planning.
A framework that systematically standardizes and integrates multiple reaction datasets into a high-quality, unique-structure-per-entity dataset, coupled with active learning to strategically expand chemical space is introduced, establishing a blueprint for robust machine learning in synthetic chemistry.
Compared to conventional expectations, it is found that simpler models with interpretable features can achieve competitive performance under rigorous validation protocols and should become a requirement for future ML studies for reaction-yield prediction.
ChemFusion is presented, a hybrid neural network that fuses conventional electronic features with explicit 3D atomic coordinates and reveals that the architecture autonomously learns to identify and penalize restrictive steric hindrances, demonstrating that spatially aware networks can navigate complex reaction sterics...
A data-driven framework combining explainable machine learning (ML) with large-scale virtual library generation with large-scale virtual library generation is presented, establishing a practical route from experimental data to actionable catalyst designs.
This work not only establishes a pioneering paradigm for interpretable ML-driven force field refinement but also provides the first feature engineering solution incorporating chemical, physical, and structural information specifically designed for the machine learning of energetic molecular crystals.
We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.
