Transition-1x

The 'Transition-1x' dataset is used to evaluate the generation of minimum energy pathways (MEPs) in chemical reactions, providing a benchmark for assessing the accuracy and efficiency of models predicting reaction pathways.

Papers using Transition-1x (7)

Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields2026How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets2025 · 1 citesBeyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry2026Generating transition states of chemical reactions via distance-geometry-based flow matching2025Generative Model for Constructing Reaction Path from Initial to Final States2024From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction2023 · 22 citesGraph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces2023 · 12 cites