Avoid memory leaks and other tensorflow issues #68
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This PR addresses two sources of memory leaks apparent when repeatedly encoding many molecules in a loop, both originating from
tensorflow
:tensorflow
not fully cleaning up some of its internals, which appears across manytensorflow
versions.tensorflow
vesion2.10
.The first issue is addressed by manually clearing
_py_funcs_used_in_graph
, while for the second I temporarily pin the supportedtensorflow
version to<2.10
, awaiting the issue to be fixed upstream. The pin also avoids backward compatibility problems that start to appear in2.14
and prevent the pretrained checkpoint from being loaded (see #67).