* clean commit
* oops forgot the most important files
* use einsum
* copy feature from frontier to block
* Revert "copy feature from frontier to block"
This reverts commit 5224ec963eb6a3ef1b6ab74d8ecbd44e4e42f285.
* temp fix
* unit test
* fix
* revert jtnn
* lint
* fix win64
* docstring fixes and doc indexing
* revert einsum in sparse bidecoder
* fix some examples
* lint
* fix due to some tediousness in remove_edges
* addresses comments
* fix
* more jtnn fixes
* fix
* cherry picking optimization from jtnn
* adding official code. TODO: fix DGLMolTree
* updating to current api. vae test still failing
* reverting to list stacking
* reverting to list stacking
* cleaning x flags (stupid windows)
* cleaning x flags (stupid windows)
* adding stats
* optimization
* updating dgl stats
* update again
* more optimization
* looks like computation is faster
* removing profiling code
* cleaning obsolete code
* remove comparison warning
* readme update
* official implementation got a lot faster
* minor fixes
* unbatch by slicing frames
* working around unbatch
* reduce pack
* oops
* support frame read/write with slices
* reverting back to readout as unbatch-by-slicing slows down backward
* reverting to unbatch by splitting; slicing is unfriendly to backward
* replacing lru cache with static object factory
* cherry picking optimization from jtnn
* unbatch by slicing frames
* reduce pack
* oops
* support frame read/write with slices
* reverting to unbatch by splitting; slicing is unfriendly to backward
* replacing lru cache with static object factory
* replacing Scheme object with namedtuple
* forgot the find edges interface
* subclassing namedtuple
* updating to the latest api spec
* bugfix
* bfs with edges
* dfs toy test case
* clean up
* style fix
* bugfix
* update to latest api; include traversal
* replacing with readout
* simplify decoder
* oops
* cleanup
* reducing number of sets
* more speed up
* profile results
* random fixes
* fixing tvmarray handling incontiguous dlpack input
* fancier dataloader
* fix a potential context mismatch
* todo: support pickling or using scipy in multiprocessing load
* pickling support
* resorting to suggested way of pickling
* custom attribute pickling check
* working around a weird pytorch pickling bug
* including partial frame case
* enabling multiprocessing dataloader
* pickling everything now
* really works
* oops
* updated profiling results
* cleanup
* fix as requested
* cleaning random blank lines
* removing profiler outputs
* starting decoding
* testing, WIP
* tree decoding
* graph decoding, WIP
* graph decoding works
* oops
* fixing legacy apis
* trimming number of candidate structures
* sampling cleanups
* removing comparison test
* updated description
Andrei Ivanov