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In this paper, we have proposed a unified framework that addresses both the reaction-representation learning and molecule generation tasks, which allows for a more holistic approach. Inspired by the organic chemistry mechanism, we develop a new pretraining framework that enables us to incorporate ...
Source data are provided with this paper. Code availability The underlying SCINE software stack as well as the new graphical user interface are freely available and open-source66. The STEERING WHEEL software framework within SCINE CHEMOTON has already been released in version 3.1. The explorations ...
In this paper, we introduce Building block and Reaction-aware SAScore (BR-SAScore), a novel approach that rapidly estimates the synthetic accessibility of a molecule enhanced by the knowledge of available building blocks (B) and reaction (R) based on the rule-based method SAScore [19]. Unli...
Example models for the flagellar motor and oscillating gene expression have been updated correspondingly so that they still produce the same results as in the NFsim paper. Users also now have the option of outputting gdat files in a comma delimited format (csv), which makes parsing the output ...
Source data are provided with this paper. Code availability Raw data and code is linked and are available on Zenodo38: https://github.com/croningp/analyticallabware; https://github.com/croningp/chemputeroptimizer; https://github.com/croningp/summitserver/. References Trobe, M. & Burke, M. ...
aThese guidelines have been prepared in the format that should be used for your paper. This file can be used as a template for the two-page short version and for the full version of your paper. The two-page short version will be printed in the Report book. The full version will be ...
Hi, I Report a bug when hovering a reaction on a message to view who's reacted to (Windows 10). Sometimes, with the new Teams version (24102.2223.2870.9480.), hovering over a message's reaction causes the chat list to switch from the current one to a random one in your c...
Source data are provided with this paper. Code availability The underlying SCINE software stack as well as the new graphical user interface are freely available and open-source66. The STEERING WHEEL software framework within SCINE CHEMOTON has already been released in version 3.1. The explorations ...
11. We trained a Molecular Transformer model as described in the original paper and were able to achieve 88.8% Top-1 accuracy on the test set, similarly to the original paper. This model was used throughout the interpretability experiments. An important aspect of the training data is that ...