def test_hypergraph_mask_gen_no_priors(self):
tmp_file = 'tmp2.pickle'
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
gi.init_grammar(20)
gi.grammar.check_attributes()
mask_gen = HypergraphMaskGenerator(30, gi.grammar, priors=False)
all_actions = []
next_action = [None for _ in range(2)]
policy = SoftmaxRandomSamplePolicy()
while True:
try:
mask_gen.apply_action(next_action)
cond_priors = mask_gen.action_prior_logits()
cond_priors_pytorch = torch.from_numpy(cond_priors).to(device=device, dtype=torch.float32)
next_action = policy(cond_priors_pytorch).cpu().detach().numpy()
all_actions.append(next_action)
except StopIteration:
break
all_actions = np.array(all_actions).T
all_smiles = gi.grammar.actions_to_strings(all_actions)
for smile in all_smiles:
self.assertIsNot(MolFromSmiles(smile), None)
def test_grammar_initializer(self):
# nuke any cached data
tmp_file = 'tmp2.pickle'
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
first_10 = gi.init_grammar(10)
# load the resulting object
gi2 = GrammarInitializer.load(gi.own_filename)
gi2.init_grammar(20)
freqs = gi2.grammar.get_log_frequencies()
assert len(freqs) == len(gi2.grammar)
assert all([f >= 0 for f in freqs])
cond_count = 0
for cf in gi2.grammar.conditional_frequencies.values():
this_count = sum(cf.values())
assert abs(this_count-1.0) < 1e-5
cond_count += sum(cf.values())
nt_count = 0
for rule in gi2.grammar.rules:
if rule is not None:
nt_count += len(rule.nonterminal_ids())
assert cond_count == nt_count, "Something went wrong when counting the frequencies..."
gi2.grammar.check_attributes()
def test_decoder_with_environment_new(self):
tmp_file = 'tmp2.pickle'
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
gi.init_grammar(20)
gi.grammar.check_attributes()
mask_gen = HypergraphMaskGenerator(30, gi.grammar, priors=True)
batch_size = 2
env = GraphEnvironment(mask_gen,
reward_fun=lambda x: 2*np.ones(len(x)),
batch_size=2)
def dummy_stepper(state):
graphs, node_mask, full_logit_priors = state
next_node = np.argmax(node_mask, axis=1)
next_action_ = [np.argmax(full_logit_priors[b, next_node[b]]) for b in range(batch_size)]
next_action = (next_node, next_action_)
return next_action, np.zeros(len(state))
dummy_stepper.output_shape = [None, None, None]
dummy_stepper.init_encoder_output = lambda x: None
decoder = DecoderWithEnvironmentNew(dummy_stepper, env)
out = decoder()
print('done!')
def test_graph_environment_step(self):
tmp_file = 'tmp2.pickle'
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
gi.init_grammar(20)
gi.grammar.check_attributes()
mask_gen = HypergraphMaskGenerator(30, gi.grammar, priors=True)
batch_size = 2
env = GraphEnvironment(mask_gen,
reward_fun=lambda x: np.zeros(len(x)),
batch_size=2)
graphs, node_mask, full_logit_priors = env.reset()
while True:
try:
next_node = np.argmax(node_mask, axis=1)
next_action_ = [np.argmax(full_logit_priors[b, next_node[b]]) for b in range(batch_size)]
next_action = (next_node, next_action_)
(graphs, node_mask, full_logit_priors), reward, done, info = env.step(next_action)
except StopIteration:
break
print(info)
def make_grammar(tmp_file = 'tmp2.pickle'):
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
gi.init_grammar(20)
gi.grammar.check_attributes()
return gi.grammar
def test_hypergraph_mask_gen_step(self):
tmp_file = 'tmp2.pickle'
gi = GrammarInitializer(tmp_file)
gi.delete_cache()
# now create a clean new one
gi = GrammarInitializer(tmp_file)
# run a first run for 10 molecules
gi.init_grammar(20)
gi.grammar.check_attributes()
mask_gen = HypergraphMaskGenerator(30, gi.grammar, priors=True)
batch_size = 2
next_action = (None, [None for _ in range(batch_size)])
while True:
try:
graphs, node_mask, full_logit_priors = mask_gen.step(next_action)
next_node = np.argmax(node_mask, axis=1)
next_action_ = [np.argmax(full_logit_priors[b, next_node[b]]) for b in range(batch_size)]
next_action = (next_node, next_action_)
except StopIteration:
break
batch_size = 20 # 20
drop_rate = 0.5
molecules = True
grammar_cache = 'hyper_grammar.pickle'
grammar = 'hypergraph:' + grammar_cache
settings = get_settings(molecules, grammar)
# max_steps = 277 # settings['max_seq_length']
invalid_value = -3.5
# scorer = NormalizedScorer(invalid_value=invalid_value)
# reward_fun = scorer #lambda x: np.ones(len(x)) # lambda x: reward_aromatic_rings(x)#
# later will run this ahead of time
gi = GrammarInitializer(grammar_cache, grammar_class=HypergraphRPEGrammar)
if False:
gi.delete_cache()
num_mols = 1000
max_steps_smiles = gi.init_grammar(num_mols)
gi.save()
smiles = get_zinc_smiles(num_mols)
gi.grammar.extract_rpe_pairs(smiles, 10)
gi.grammar.count_rule_frequencies(collapsed_trees)
gi.save()
max_steps = 30
model, gen_fitter, disc_fitter = train_policy_gradient(molecules,
grammar,
EPOCHS=100,
BATCH_SIZE=batch_size,
reward_fun_on=reward_fun,
max_steps=max_steps,