guacamol_baselines
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BenevolentAI
Baselines models for GuacaMol benchmarks
Bumps [tensorflow](https://github.com/tensorflow/tensorflow) from 1.13.2 to 2.11.1. Release notes Sourced from tensorflow's releases. TensorFlow 2.11.1 Release 2.11.1 Note: TensorFlow 2.10 was the last TensorFlow release that supported GPU on native-Windows. Starting...
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In `graph_ga/goal_directed_generation.py` the mating pool is selected through weighted random sampling, with the probability of a molecule being selected given by its score divided by the sum of all scores...
Bumps [joblib](https://github.com/joblib/joblib) from 0.12.5 to 1.2.0. Changelog Sourced from joblib's changelog. Release 1.2.0 Fix a security issue where eval(pre_dispatch) could potentially run arbitrary code. Now only basic numerics are supported....
Bumps [numpy](https://github.com/numpy/numpy) from 1.21.4 to 1.22.0. Release notes Sourced from numpy's releases. v1.22.0 NumPy 1.22.0 Release Notes NumPy 1.22.0 is a big release featuring the work of 153 contributors spread...
Bumps [nltk](https://github.com/nltk/nltk) from 3.4.5 to 3.6.6. Changelog Sourced from nltk's changelog. Version 3.7 2022-02-09 Improve and update the NLTK team page on nltk.org (#2855, #2941) Drop support for Python 3.6,...
After playing around with this code as a starting point for my own GA algorithm, I think that the reproduce function of the graph GA modifies the parent mol objects,...
Hi, thanks for the code. How can I generate only peptides (smaller proteins) using transfer learning, can I finetune (valid_data) on peptides or is there some tweak etc? thanks!
