In this release, we have included numerous notebooks to document modules. Chemprop may be used in python scripts, allowing for greater flexibility and control than the CLI. We recommend first looking through some of the worked examples to get an overview of the workflow. Then further details about the creation, customization, and use of Chemprop modules can be found in the module tutorials.

New CLI Features

Improved --model-path CLI

Previously --model-path could take either a single model file or a directory containing model files. Now it can take any combination of checkpoint files (.ckpt), model files (.pt), and directory containing model files. Directories are recursively searched for model file (.pt). Chemprop will use all models given and found to make predictions (#731).

Improvements for hpopt CLI

Some flags related to Ray Tune (i.e., --raytune-temp-dir, --raytune-num-cpus, --raytune-num-gpus, and --raytune-max-concurrent-trials) have been added. You can use the CLI to initiate your Ray instance using these flags. (#918)

Bug fix

An incorrect max learning rate was used when writing the config file after hyperparameter optimization. This is now fixed (#913).

What's Changed

• Fix typos in docstrings and .rst files that led to rendering errors by @jonwzheng in #901
• Add CLI transition guide link to RTD by @kevingreenman in #907
• Add meaningful warning for warm up epoch search space by @hwpang in #909
• Fixing small bug in hpopt for learning rate by @akshatzalte in #913
• Add notebooks to document modules by @KnathanM in #834
• V2: consolidate --checkpoint CLI by @hwpang in #731
• Improvements for hpopt cli by @hwpang in #918

Full Changelog: v2.0.1...v2.0.2