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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
159 stars 36 forks source link

distributed modelling and pyscreener v1 support #8

Closed davidegraff closed 2 years ago

davidegraff commented 2 years ago

adding better support for distributed training with ray sgd v2 and bring up to date with pyscreener v1 API