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Functions257 in github.com/GFNOrg/gflownet

⨍ Functions 257◇ Types & classes 41
↓ 1 callersMethodgenerate_backward
(self, r, s0)
grid/toy_grid_dag.py:266
↓ 1 callersFunctiongenerate_batch
(args, agent, dataset, env)
grid/toy_grid_dag_al.py:138
↓ 1 callersFunctionget_init_data
(args, func)
grid/toy_grid_dag_al.py:102
↓ 1 callersMethodindex_output_by_action
(self, s, stem_o, mol_o, a)
mols/model_block.py:104
↓ 1 callersMethodlearn_from
(self, it, batch)
grid/cond_grid_dag.py:224
↓ 1 callersFunctionmain
(args)
mols/ppo_activelearning.py:498
↓ 1 callersFunctionmain
(args)
mols/gflownet_activelearning.py:525
↓ 1 callersFunctionmain
(args)
mols/mars_activelearning.py:462
↓ 1 callersFunctionmain
(args)
grid/toy_grid_dag.py:672
↓ 1 callersFunctionmain
(args)
grid/toy_grid_dag_al.py:180
↓ 1 callersFunctionmain
(args)
grid/cond_grid_dag.py:296
↓ 1 callersFunctiononehot
(arr, num_classes, dtype=np.int)
mols/utils/chem.py:37
↓ 1 callersMethodout_to_policy
(self, s, stem_o, mol_o)
mols/model_block.py:85
↓ 1 callersMethodparent_transitions
(self, s, used_stop_action)
grid/cond_grid_dag.py:123
↓ 1 callersMethodr2r
(self, dockscore=None, normscore=None)
mols/gflownet.py:273
↓ 1 callersMethodremove_jbond
(self, jbond_idx=None, atmidx=None)
mols/utils/molMDP.py:175
↓ 1 callersMethodremove_jbond_from
(self, mol, jbond_idx=None, atmidx=None)
mols/mol_mdp_ext.py:180
↓ 1 callersMethodreset
(self)
mols/ppo_activelearning.py:151
↓ 1 callersMethodreset
(self)
mols/gflownet_activelearning.py:139
↓ 1 callersMethodreset
(self)
mols/mars_activelearning.py:142
↓ 1 callersMethodsample
(self)
grid/toy_grid_dag.py:366
↓ 1 callersFunctionsample_and_update_dataset
(args, model, proxy_dataset, generator_dataset, dock_pool)
mols/ppo_activelearning.py:430
↓ 1 callersFunctionsample_and_update_dataset
(args, model, proxy_dataset, generator_dataset, dock_pool)
mols/gflownet_activelearning.py:460
↓ 1 callersFunctionsample_and_update_dataset
(args, model, proxy_dataset, generator_dataset, dock_pool)
mols/mars_activelearning.py:394
↓ 1 callersMethodsample_many
(self, mbsize, all_visited)
grid/toy_grid_dag.py:456
↓ 1 callersMethodsample_many
(self, mbsize)
grid/cond_grid_dag.py:187
↓ 1 callersMethodset_sampling_model
(self, model, proxy_reward, sample_prob=0.5)
mols/gflownet.py:153
↓ 1 callersMethodstate_info
(self)
grid/cond_grid_dag.py:152
↓ 1 callersMethodstep_chain
(self, a, s=None)
grid/toy_grid_dag.py:152
↓ 1 callersMethodstep_dag
(self, a, s=None)
grid/toy_grid_dag.py:140
↓ 1 callersFunctionstop_everything
()
mols/mars.py:270
↓ 1 callersFunctionstop_everything
()
mols/ppo.py:232
↓ 1 callersMethodstop_samplers_and_join
(self)
mols/gflownet.py:315
↓ 1 callersFunctiontest_mdp_parent
()
mols/mol_mdp_ext.py:239
↓ 1 callersFunctiontrain_generative_model
(args, model, proxy, dataset, num_steps=None, do_save=True)
mols/ppo_activelearning.py:280
↓ 1 callersFunctiontrain_generative_model
(args, model, proxy, dataset, num_steps=None, do_save=True)
mols/gflownet_activelearning.py:268
↓ 1 callersFunctiontrain_generative_model
(args, model, proxy, dataset, num_steps=None, do_save=True)
mols/mars_activelearning.py:271
↓ 1 callersFunctiontrain_generative_model
(args, f)
grid/toy_grid_dag_al.py:225
↓ 1 callersFunctiontrain_model_with_proxy
(args, model, proxy, dataset, num_steps=None, do_save=True)
mols/ppo.py:182
↓ 1 callersFunctiontrain_model_with_proxy
(args, model, proxy, dataset, num_steps=None, do_save=True)
mols/gflownet.py:366
Method__call__
(self, m)
mols/ppo_activelearning.py:133
Method__call__
(self, m)
mols/ppo_activelearning.py:247
Method__call__
(self, m)
mols/gflownet_activelearning.py:121
Method__call__
(self, m)
mols/gflownet_activelearning.py:235
Method__call__
(self, m)
mols/gflownet.py:359
Method__call__
(self, m)
mols/mars_activelearning.py:124
Method__call__
(self, m)
mols/mars_activelearning.py:238
Method__call__
(self, molecule)
mols/utils/chem.py:98
Method__call__
(self, smi, mol_name, num_conf)
mols/utils/chem.py:231
Method__call__
(self, x)
grid/toy_grid_dag_al.py:88
Method__init__
(self, nhid, nvec, num_out_per_stem, num_out_per_mol, num_conv_steps, version, dropout_rate=0, do_stem_mask=Tr
mols/model_atom.py:156
Method__init__
(self, nemb, nvec, out_per_stem, out_per_mol, num_conv_steps, mdp_cfg, version='v1')
mols/model_block.py:14
Method__init__
(self, tmp_dir, cpu_req=2)
mols/ppo_activelearning.py:115
Method__init__
(self, args, bpath, device)
mols/ppo_activelearning.py:138
Method__init__
(self, tmp_dir)
mols/ppo_activelearning.py:411
Method__init__
Two mutually exclusive categoricals, stored in logits[..., :n] and logits[..., n:], that have probability 1/2 each.
mols/mars.py:69
Method__init__
(self, args, bpath, device, repr_type, floatX=torch.double)
mols/mars.py:95
Method__init__
(self, tmp_dir, cpu_req=2)
mols/gflownet_activelearning.py:102
Method__init__
(self, args, bpath, device)
mols/gflownet_activelearning.py:126
Method__init__
(self, tmp_dir)
mols/gflownet_activelearning.py:441
Method__init__
(self, args, bpath, device)
mols/ppo.py:76
Method__init__
(self, args, bpath, device, floatX=torch.double)
mols/gflownet.py:82
Method__init__
(self, args, bpath, device)
mols/gflownet.py:348
Method__init__
(self, tmp_dir, cpu_req=2)
mols/mars_activelearning.py:106
Method__init__
(self, args, bpath, device)
mols/mars_activelearning.py:129
Method__init__
(self, tmp_dir)
mols/mars_activelearning.py:373
Method__init__
(self, nhid, nvec, out_per_stem, out_per_mol)
mols/model_fingerprint.py:17
Method__init__
(self)
mols/utils/molMDP.py:12
Method__init__
(self, blocks_file)
mols/utils/molMDP.py:149
Method__init__
(self, mol_fp_len, mol_fp_radiis, stem_fp_len, stem_fp_radiis)
mols/utils/chem.py:92
Method__init__
(self, outpath, mgltools, mglbin)
mols/utils/chem.py:222
Method__init__
(self, outpath, mgltools_dir=os.path.join("Programs", "mgltools_x86_64Linux2
mols/utils/chem.py:252
Method__init__
(self, horizon, ndim=2, xrange=[-1, 1], func=None, allow_backward=False)
grid/toy_grid_dag.py:92
Method__init__
(self, args, env)
grid/toy_grid_dag.py:248
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:293
Method__init__
Two mutually exclusive categoricals, stored in logits[..., :n] and logits[..., n:], that have probability 1/2 each.
grid/toy_grid_dag.py:359
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:382
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:446
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:474
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:542
Method__init__
(self, args, envs)
grid/toy_grid_dag.py:570
Method__init__
(self, model, kappa)
grid/toy_grid_dag_al.py:84
Method__init__
(self, horizon, ndim=2, xrange=[-1, 1], funcs=None, obs_type='one-hot')
grid/cond_grid_dag.py:73
Method__init__
(self, args, envs)
grid/cond_grid_dag.py:171
Method_get_sample_model
(self)
mols/ppo.py:80
Method_restore
(self, checkpoint_path)
mols/model_atom.py:208
Method_save
(self, checkpoint_dir)
mols/model_atom.py:203
Methoda2mol
(self, acts)
mols/mol_mdp_ext.py:185
Methodaction_negloglikelihood
(self, s, a, g, stem_o, mol_o)
mols/model_block.py:95
Methodaction_negloglikelihood
(self, s, a, g, stem_o, mol_o)
mols/model_fingerprint.py:69
Methodadd_block
:param block_idx: :param block: :param block_r: :param stem_idx: :param atmidx: :return:
mols/utils/molMDP.py:21
Methodall_possible_states
Compute quantities for debugging and analysis
grid/toy_grid_dag.py:182
Functionarray_may_17
(args)
mols/mars.py:342
Functionarray_may_18
(args)
mols/ppo.py:329
Methodas_dict
(self)
mols/mol_mdp_ext.py:32
Functionbranin
(x)
grid/cond_grid_dag.py:63
Methodcompute_all_probs
computes p(x) given pi(a|s) for all s
grid/toy_grid_dag.py:220
Functioncurrin
(x)
grid/cond_grid_dag.py:55
Methodentropy
(self)
mols/mars.py:87
Methodeval
(self, mol, norm=False)
mols/ppo_activelearning.py:415
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