SlowGuess/NeurIPS_2023_OCR huggingface dataset:
To ensure flexibility, users can choose to filter out reactions that violate specific chemical rules, such as Bredt's rule [54]. Once the input and conditions are set, the user can click the predict button. The system will then run the two-step prediction model, as described above, to generate and rank the potential products. These predicted products will be displayed, accompanied by additional information such as arrow codes, reactive MOs, and the mass of the products. The single-step predictor is accessible via the anonymized link http://deeprxn.ics.uci.edu/rmechrp/singlestep. Figure 4 shows the single-step interface and the displayed predictions for a simple reaction.
Figure 4: The single-step interface with the predictions of a simple reaction. Left: the input panel. Right: the table displaying the ranked predictions.
Pathway Predictor forms the tree of the mechanistic pathways up to a given depth and breadth. Users have the option to either input the reactants in written form or draw them using a drawing tool provided on the web server. Users must also input a set of targets (either mass or chemical structure) to look for within the expanded tree of the mechanistic pathways. users have the ability to provide a context for the reactions. The context consists of a set of molecules along with their corresponding frequencies of appearance within the mechanistic pathway tree. When a molecule from the context is consumed in a reaction, the system can automatically reintroduce that molecule back into the pathway tree. The frequency of appearance indicates how many times a molecule can be added to the mechanistic pathway tree.
Figure 5: The pathway search interface.
In addition to the context, there are several additional parameters that can be specified by the user. These parameters include:
Depth of Pathway Search: Users can define the depth of the pathway search, which determines how many reaction steps will be explored in the mechanistic pathway tree.
Breadth (Branching Factor) of Pathway Search: This parameter controls the branching factor of the pathway search, influencing the number of alternative reaction pathways that will be considered.
Application of Chemistry Rules: Users have the option to apply certain chemistry rules during the pathway search. These rules can be used to filter out reactions that violate specific chemical principles or constraints.
Score Threshold: Users can set a threshold value to consider only reactions with scores higher than the specified threshold. This helps narrow down the focus to more favorable or promising reactions.
These additional parameters allow users to customize their pathway search and refine the results based on their specific requirements and preferences. By leveraging these features, users can gain deeper insights into the mechanistic pathways and explore a wider range of possible reaction outcomes. The pathway search interface is accessible via the anonymized link http://deeprxn.ics.uci.edu/rmechrp/pathway. Figure 5 shows the pathway interface and the required parameters.