Functions — github.com/GFNOrg/gflownet

hub / github.com/GFNOrg/gflownet / functions

Functions257 in github.com/GFNOrg/gflownet

⨍ Functions 257◇ Types & classes 41

↓ 41 callersMethodparameters

(self)

grid/toy_grid_dag.py:453

↓ 18 callersMethodstep

(self, a, s=None)

grid/toy_grid_dag.py:135

↓ 16 callersMethodmols2batch

(self, mols)

mols/mol_mdp_ext.py:214

↓ 15 callersMethodmol2repr

(self, mol=None)

mols/mol_mdp_ext.py:222

↓ 14 callersMethodsample

(self, n)

mols/mars.py:209

↓ 9 callersMethodadd_block_to

out-of-place version of add_block

mols/mol_mdp_ext.py:168

↓ 9 callersMethodobs

(self, s=None)

grid/toy_grid_dag.py:106

↓ 8 callersFunctionmake_mlp

makes an MLP with no top layer activation

grid/toy_grid_dag.py:240

↓ 7 callersMethodpost_init

(self, device, repr_type, include_bonds=False, include_nblocks=False)

mols/mol_mdp_ext.py:197

↓ 7 callersMethodsample

(self)

grid/toy_grid_dag.py:260

↓ 7 callersMethodsample2batch

(self, mb)

mols/mars.py:214

↓ 7 callersMethodstop_samplers_and_join

(self)

mols/ppo.py:171

↓ 6 callersMethoddock

(self, smi, mol_name=None, molgen_conf=20)

mols/utils/chem.py:281

↓ 6 callersMethodlog_prob

(self, a)

grid/toy_grid_dag.py:370

↓ 6 callersMethodreset

(self)

grid/toy_grid_dag.py:115

↓ 5 callersMethodadd_block

(self, block_idx, stem_idx=None, atmidx=None)

mols/utils/molMDP.py:167

↓ 5 callersMethodobs

(self, s=None)

grid/cond_grid_dag.py:94

↓ 5 callersMethodparameters

(self)

grid/toy_grid_dag.py:548

↓ 5 callersMethodparameters

(self)

grid/cond_grid_dag.py:184

↓ 5 callersMethodparents

returns all the possible parents of molecule mol (or the current molecule if mol is None. Returns a list of (BlockMoleculeDataExtende

mols/mol_mdp_ext.py:103

↓ 5 callersMethods2x

(self, s)

grid/toy_grid_dag.py:112

↓ 5 callersMethodset_sampling_model

(self, model, proxy_reward, sample_prob=0.5)

mols/mars.py:123

↓ 4 callersMethod_get

(self, i, dset)

mols/gflownet.py:118

↓ 4 callersMethod_get_reward

(self, m)

mols/mars.py:200

↓ 4 callersMethoditertest

(self, n)

mols/train_proxy.py:67

↓ 4 callersMethodload_h5

(self, path, args, test_ratio=0.1, num_examples=None)

mols/train_proxy.py:79

↓ 4 callersFunctionmake_model

(args, mdp, out_per_mol=1)

mols/gflownet.py:323

↓ 4 callersMethodstart_samplers

(self, n, mbsize)

mols/ppo.py:136

↓ 4 callersFunctionstop_everything

()

mols/gflownet_activelearning.py:323

↓ 3 callersMethodbuild_translation_table

build a symmetry mapping for blocks. Necessary to compute parent transitions

mols/mol_mdp_ext.py:42

↓ 3 callersMethodcopy

(self)

mols/mol_mdp_ext.py:22

↓ 3 callersMethodindex_output_by_action

(self, s, stem_o, mol_o, a)

mols/model_atom.py:189

↓ 3 callersMethodlog_prob

(self, a)

mols/mars.py:80

↓ 3 callersFunctionmain

(args)

mols/train_proxy.py:142

↓ 3 callersFunctionmain

(args)

mols/gflownet.py:532

↓ 3 callersMethodparent_transitions

(self, s, used_stop_action)

grid/toy_grid_dag.py:120

↓ 3 callersMethodr2r

(self, dockscore=None, normscore=None)

mols/mars.py:220

↓ 3 callersMethodreset

(self)

mols/utils/molMDP.py:163

↓ 3 callersMethodreset

(self, coefs=None, temp=None)

grid/cond_grid_dag.py:115

↓ 3 callersMethodsample

(self)

mols/mars.py:76

↓ 3 callersMethodsample

(self, n)

mols/gflownet.py:238

↓ 3 callersFunctionsave_stuff

()

mols/train_proxy.py:207

↓ 3 callersMethodstep

(self, a, s=None)

grid/cond_grid_dag.py:139

↓ 3 callersFunctionstop_everything

()

mols/ppo_activelearning.py:331

↓ 3 callersFunctionstop_everything

()

mols/mars_activelearning.py:293

↓ 3 callersMethodtrue_density

(self)

grid/toy_grid_dag.py:168

↓ 2 callersMethod_get_reward

(self, m)

mols/gflownet.py:229

↓ 2 callersFunction_pop_H

(atom)

mols/utils/chem.py:74

↓ 2 callersMethodaction_negloglikelihood

(self, s, a, g, stem_o, mol_o)

mols/model_atom.py:177

↓ 2 callersFunctioncompute_empirical_distribution_error

(env, visited)

grid/toy_grid_dag.py:657

↓ 2 callersFunctioncompute_exact_dag_distribution

(envs, agent, args)

grid/cond_grid_dag.py:245

↓ 2 callersMethoddelete_blocks

:param block_mask: :return:

mols/utils/molMDP.py:54

↓ 2 callersMethodentropy

(self)

grid/toy_grid_dag.py:377

↓ 2 callersMethodeval

(self, mol, norm=False)

mols/ppo_activelearning.py:119

↓ 2 callersMethodget

()

mols/ppo.py:158

↓ 2 callersFunctionget_pairwise_distances

(arr)

grid/toy_grid_dag_al.py:176

↓ 2 callersMethodlearn_from

(self, it, batch)

grid/toy_grid_dag.py:566

↓ 2 callersFunctionmain

(args)

mols/mars.py:230

↓ 2 callersFunctionmain

(args)

mols/ppo.py:303

↓ 2 callersFunctionmake_mlp

makes an MLP with no top layer activation

grid/cond_grid_dag.py:162

↓ 2 callersFunctionmake_model

(args, mdp, is_proxy=False)

mols/ppo_activelearning.py:252

↓ 2 callersFunctionmake_model

(args, mdp, is_proxy=False)

mols/gflownet_activelearning.py:240

↓ 2 callersFunctionmake_model

(args, mdp, is_proxy=False)

mols/mars_activelearning.py:243

↓ 2 callersFunctionmake_opt

(params, args)

grid/toy_grid_dag.py:645

↓ 2 callersFunctionmake_opt

(params, args)

grid/cond_grid_dag.py:232

↓ 2 callersMethodout_to_policy

(self, s, stem_o, mol_o)

mols/model_atom.py:171

↓ 2 callersMethods2r

(self, s)

grid/cond_grid_dag.py:111

↓ 2 callersMethods2x

(self, s)

grid/cond_grid_dag.py:108

↓ 2 callersMethodsample2batch

(self, mb)

mols/train_proxy.py:73

↓ 2 callersMethodsample2batch

(self, mb)

mols/ppo.py:118

↓ 2 callersMethodsample2batch

(self, mb)

mols/gflownet.py:255

↓ 2 callersMethodsample_many

(self, mbsize, all_visited)

grid/toy_grid_dag.py:551

↓ 2 callersFunctionsave_stuff

()

mols/ppo_activelearning.py:299

↓ 2 callersFunctionsave_stuff

()

mols/mars.py:275

↓ 2 callersFunctionsave_stuff

()

mols/gflownet_activelearning.py:288

↓ 2 callersFunctionsave_stuff

()

mols/ppo.py:200

↓ 2 callersFunctionsave_stuff

()

mols/gflownet.py:384

↓ 2 callersFunctionset_device

(dev)

grid/toy_grid_dag.py:70

↓ 2 callersMethodstart_samplers

(self, n, mbsize)

mols/gflownet.py:280

↓ 2 callersMethodstep_all

(self, n)

mols/mars.py:189

↓ 2 callersFunctionstop_everything

()

mols/train_proxy.py:202

↓ 2 callersFunctionstop_everything

()

mols/gflownet.py:418

↓ 2 callersMethodsum_output

(self, s, stem_o, mol_o)

mols/model_atom.py:197

↓ 2 callersMethodtrain

(self, dataset)

mols/ppo_activelearning.py:156

↓ 2 callersMethodtrain

(self, dataset)

mols/gflownet_activelearning.py:144

↓ 2 callersMethodtrain

(self, dataset)

mols/mars_activelearning.py:147

↓ 2 callersFunctionupdate_proxy

(args, data)

grid/toy_grid_dag_al.py:158

↓ 1 callersMethod__init__

(self, num_feat=14, num_vec=3, dim=64, num_out_per_mol=1, num_out_per_stem=105,

mols/model_atom.py:35

↓ 1 callersMethod_add_mol_to_online

(self, r, m, inflow)

mols/gflownet.py:216

↓ 1 callersMethod_get

(self, i, dset)

mols/train_proxy.py:64

↓ 1 callersMethod_get_sample_model

(self)

mols/gflownet.py:158

↓ 1 callersMethod_step_buffer

grid/toy_grid_dag.py:255

↓ 1 callersMethodadd_samples

(self, samples)

mols/ppo_activelearning.py:109

↓ 1 callersMethodadd_samples

(self, samples)

mols/gflownet_activelearning.py:94

↓ 1 callersMethodadd_samples

(self, samples)

mols/mars_activelearning.py:100

↓ 1 callersFunctiondiverse_topk_mean_reward

(args, d_prev, d)

grid/toy_grid_dag_al.py:168

↓ 1 callersMethodeval

(self, mol, norm=False)

mols/gflownet_activelearning.py:106

↓ 1 callersMethodeval

(self, mol, norm=False)

mols/mars_activelearning.py:110

↓ 1 callersMethodforward_logits

(self, x)

grid/cond_grid_dag.py:181

next →1–100 of 257, ranked by callers