From f74a1e0fa04bb8aa542d4adb864b57af38e04d6b Mon Sep 17 00:00:00 2001 From: hedonglong Date: Fri, 21 Oct 2022 11:02:16 +0800 Subject: [PATCH 1/7] Add the processed data and checkpoint download link --- .../ChemRL/GEM-2/README.md | 15 ++++ .../ChemRL/GEM-2/scripts/inference.sh | 33 +++++++++ .../ChemRL/GEM-2/scripts/train.sh | 2 +- .../ChemRL/GEM-2/src/config.py | 10 +-- .../ChemRL/GEM-2/src/optimus.py | 68 +++++++++---------- .../ChemRL/GEM-2/train_gem2.py | 49 ++++++++++--- 6 files changed, 126 insertions(+), 51 deletions(-) create mode 100644 apps/pretrained_compound/ChemRL/GEM-2/scripts/inference.sh diff --git a/apps/pretrained_compound/ChemRL/GEM-2/README.md b/apps/pretrained_compound/ChemRL/GEM-2/README.md index 7daad974..52668a39 100644 --- a/apps/pretrained_compound/ChemRL/GEM-2/README.md +++ b/apps/pretrained_compound/ChemRL/GEM-2/README.md @@ -32,6 +32,15 @@ You can download the PCQM4Mv2 dataset from ogb website: https://dgl-data.s3-accelerate.amazonaws.com/dataset/OGB-LSC/pcqm4m-v2.zip +# Processed Data +You can download the processed PCQM4Mv2 dataset with rdkit generated 3d information from: + https://baidu-nlp.bj.bcebos.com/PaddleHelix/datasets/compound_datasets/pcqm4mv2_gem2.tgz +And then use tar to unzip the data. +```bash + mkdir -p ../data + tar xzf pcqm4mv2_gem2.tgz -C ../data +``` + # How to run ## Introduction to related configs You can adjsut the json files in the config folder to change the training settings. @@ -58,6 +67,12 @@ The models will be saved under `./model`. It will take around 60 mintues to finish one epoch on 16 A100 cards with total batch size of 512. +## Run inference +To reproduce the result from the ogb leaderboard, you can download the checkponit from: + https://baidu-nlp.bj.bcebos.com/PaddleHelix/models/molecular_modeling/gem2_l12_c256.pdparams +Then put it under the local `./model` folder and run the inference command: + sh scripts/inference.sh + ## Citing this work diff --git a/apps/pretrained_compound/ChemRL/GEM-2/scripts/inference.sh b/apps/pretrained_compound/ChemRL/GEM-2/scripts/inference.sh new file mode 100644 index 00000000..ef54c58a --- /dev/null +++ b/apps/pretrained_compound/ChemRL/GEM-2/scripts/inference.sh @@ -0,0 +1,33 @@ +#!/bin/bash +cd $(dirname $0) +cd .. + +train_pcqm(){ + mkdir -p log/$exp_name model/$exp_name + python3 train_gem2.py \ + --inference \ + --batch_size=$batch_size \ + --num_workers=10 \ + --max_epoch=150 \ + --dataset_config=$dataset_config \ + --data_cache_dir=$data_cache_dir \ + --model_config=$model_config \ + --encoder_config=$encoder_config \ + --train_config=$train_config \ + --init_model=$init_model \ + --start_step=$start_step \ + --model_dir=./model/$exp_name \ + --log_dir=./log/$exp_name +} + + +exp_name="" +batch_size=32 +dataset_config="configs/dataset_configs/pcqmv2.json" +data_cache_dir="../data/pcqm4m-v2-rdkit3d" +model_config="configs/model_configs/mol_regr-optimus-mae.json" +encoder_config="configs/model_configs/opt3d_l12_c256.json" +init_model="./model/gem2_l12_c256.pdparams" +train_config="configs/train_configs/lr4e-4-mid40.json" +start_step=0 +train_pcqm \ No newline at end of file diff --git a/apps/pretrained_compound/ChemRL/GEM-2/scripts/train.sh b/apps/pretrained_compound/ChemRL/GEM-2/scripts/train.sh index 83abde8d..fde9e302 100644 --- a/apps/pretrained_compound/ChemRL/GEM-2/scripts/train.sh +++ b/apps/pretrained_compound/ChemRL/GEM-2/scripts/train.sh @@ -22,7 +22,7 @@ train_pcqm(){ } - +exp_name="gem2_l12_c256_4e-4" echo "$exp_name" diff --git a/apps/pretrained_compound/ChemRL/GEM-2/src/config.py b/apps/pretrained_compound/ChemRL/GEM-2/src/config.py index 1131f609..ffa025ce 100644 --- a/apps/pretrained_compound/ChemRL/GEM-2/src/config.py +++ b/apps/pretrained_compound/ChemRL/GEM-2/src/config.py @@ -84,9 +84,9 @@ def make_updated_config(base_config, updated_dict): "optimus_block_num": 12, "optimus_block": { - "node_dropout_rate": 0.05, + "first_body_axial_attention_dropout": 0.05, "pair_dropout_rate": 0.05, - "node_attention": { + "first_body_axial_attention": { "use_pair_layer_norm": True, "num_head": 8, "dropout_rate": 0.05, @@ -96,15 +96,15 @@ def make_updated_config(base_config, updated_dict): "hidden_factor": 4, "dropout_rate": 0.1 }, - "outer_product": { + "low2high": { "inner_channel": 32 }, - "triangle_attention_start_node": { + "second_body_first_axis": { "num_head": 8, "dropout_rate": 0.05, "is_start": True }, - "triangle_attention_end_node": { + "second_body_second_axis": { "num_head": 8, "dropout_rate": 0.05, "is_start": False diff --git a/apps/pretrained_compound/ChemRL/GEM-2/src/optimus.py b/apps/pretrained_compound/ChemRL/GEM-2/src/optimus.py index a464a067..9b58b3a5 100644 --- a/apps/pretrained_compound/ChemRL/GEM-2/src/optimus.py +++ b/apps/pretrained_compound/ChemRL/GEM-2/src/optimus.py @@ -122,10 +122,10 @@ def forward(self, batch): return results -class NodeAttention(nn.Layer): +class FirstBodyAxialAttention(nn.Layer): """Compute self-attention over columns of a 2D input.""" def __init__(self, model_config, global_config): - super(NodeAttention, self).__init__() + super(FirstBodyAxialAttention, self).__init__() self.model_config = model_config node_channel = global_config.node_channel @@ -253,9 +253,9 @@ def forward(self, x): return x -class OuterProductMean(nn.Layer): +class Low2HighModule(nn.Layer): def __init__(self, model_config, global_config): - super(OuterProductMean, self).__init__() + super(Low2HighModule, self).__init__() node_channel = global_config.node_channel pair_channel = global_config.pair_channel inner_channel = model_config.inner_channel @@ -285,9 +285,9 @@ def forward(self, node_acts, node_mask): return act -class TriangleAttentionWithAngle(nn.Layer): +class SecondBodyAxialAttentionWithAngle(nn.Layer): def __init__(self, model_config, global_config): - super(TriangleAttentionWithAngle, self).__init__() + super(SecondBodyAxialAttentionWithAngle, self).__init__() pair_channel = global_config.pair_channel triple_channel = global_config.triple_channel self.num_head = model_config.num_head @@ -342,9 +342,9 @@ def forward(self, pair_acts, triple_acts, bias): return out -class TriangleAttentionWithAngleBias(nn.Layer): +class SecondBodyAxialAttentionWithAngleBias(nn.Layer): def __init__(self, model_config, global_config): - super(TriangleAttentionWithAngleBias, self).__init__() + super(SecondBodyAxialAttentionWithAngleBias, self).__init__() pair_channel = global_config.pair_channel triple_channel = global_config.triple_channel self.num_head = model_config.num_head @@ -395,15 +395,15 @@ def forward(self, pair_acts, triple_acts, bias): return out -class TriangleAttention(nn.Layer): +class SecondBodyAxialAttention(nn.Layer): def __init__(self, model_config, global_config): - super(TriangleAttention, self).__init__() + super(SecondBodyAxialAttention, self).__init__() self.is_start = model_config.is_start if model_config.get('angle_as_bias', False): - self.attn_mod = TriangleAttentionWithAngleBias(model_config, global_config) + self.attn_mod = SecondBodyAxialAttentionWithAngleBias(model_config, global_config) else: - self.attn_mod = TriangleAttentionWithAngle(model_config, global_config) + self.attn_mod = SecondBodyAxialAttentionWithAngle(model_config, global_config) def forward(self, pair_acts, triple_acts, triple_mask): """ @@ -431,29 +431,29 @@ def __init__(self, model_config, global_config): pair_channel = global_config.pair_channel ### node track - self.node_attn = NodeAttention( - model_config.node_attention, global_config) - self.node_attn_dropout = nn.Dropout(model_config.node_dropout_rate) + self.first_body_axial_attention = FirstBodyAxialAttention( + model_config.first_body_axial_attention, global_config) + self.first_body_axial_attention_dropout = nn.Dropout(model_config.first_body_axial_attention_dropout) self.node_ffn = FeedForwardNetwork( model_config.node_ffn, node_channel) - self.node_ffn_dropout = nn.Dropout(model_config.node_dropout_rate) + self.node_ffn_dropout = nn.Dropout(model_config.first_body_axial_attention_dropout) - ### outer - self.outer_product = OuterProductMean( - model_config.outer_product, global_config) - self.outer_product_dropout = nn.Dropout(model_config.pair_dropout_rate) + ### low2high + self.low2high = Low2HighModule( + model_config.low2high, global_config) + self.low2high_dropout = nn.Dropout(model_config.pair_dropout_rate) ### pair track self.pair_before_ln = nn.LayerNorm(pair_channel) - self.triangle_attn_start = TriangleAttention( - model_config.triangle_attention_start_node, global_config) - self.triangle_attn_start_dropout = nn.Dropout(model_config.pair_dropout_rate) + self.second_body_first_axis = SecondBodyAxialAttention( + model_config.second_body_first_axis, global_config) + self.second_body_first_axis_dropout = nn.Dropout(model_config.pair_dropout_rate) - self.triangle_attn_end = TriangleAttention( - model_config.triangle_attention_end_node, global_config) - self.triangle_attn_end_dropout = nn.Dropout(model_config.pair_dropout_rate) + self.second_body_second_axis = SecondBodyAxialAttention( + model_config.second_body_second_axis, global_config) + self.second_body_second_axis_dropout = nn.Dropout(model_config.pair_dropout_rate) self.pair_ffn = FeedForwardNetwork( model_config.pair_ffn, pair_channel) @@ -476,24 +476,24 @@ def forward(self, node_acts, pair_acts, triple_acts, mask_dict): triple_mask = mask_dict['triple'] # node track - residual = self.node_attn(node_acts, pair_acts, node_mask, pair_mask) - node_acts += self.node_attn_dropout(residual) + residual = self.first_body_axial_attention(node_acts, pair_acts, node_mask, pair_mask) + node_acts += self.first_body_axial_attention_dropout(residual) residual = self.node_ffn(node_acts) node_acts += self.node_ffn_dropout(residual) # outer - outer = self.outer_product(node_acts, node_mask) - pair_acts += self.outer_product_dropout(outer) + outer = self.low2high(node_acts, node_mask) + pair_acts += self.low2high_dropout(outer) # pair track pair_acts = self.pair_before_ln(pair_acts) - residual = self.triangle_attn_start(pair_acts, triple_acts, triple_mask) - pair_acts += self.triangle_attn_start_dropout(residual) + residual = self.second_body_first_axis(pair_acts, triple_acts, triple_mask) + pair_acts += self.second_body_first_axis_dropout(residual) - residual = self.triangle_attn_end(pair_acts, triple_acts, triple_mask) - pair_acts += self.triangle_attn_end_dropout(residual) + residual = self.second_body_second_axis(pair_acts, triple_acts, triple_mask) + pair_acts += self.second_body_second_axis_dropout(residual) residual = self.pair_ffn(pair_acts) pair_acts += self.pair_ffn_dropout(residual) diff --git a/apps/pretrained_compound/ChemRL/GEM-2/train_gem2.py b/apps/pretrained_compound/ChemRL/GEM-2/train_gem2.py index 84bee268..1441994f 100644 --- a/apps/pretrained_compound/ChemRL/GEM-2/train_gem2.py +++ b/apps/pretrained_compound/ChemRL/GEM-2/train_gem2.py @@ -75,15 +75,13 @@ def get_optimizer(args, train_config, model): return optimizer, scheduler -def get_train_steps_per_epoch(dataset_len): - if args.DEBUG: - return 20 - # add as argument - min_data_len = paddle.to_tensor(dataset_len) - from paddle.distributed import ReduceOp - dist.all_reduce(min_data_len, ReduceOp.MIN) - dataset_len = min_data_len.numpy()[0] - logging.info(f'min dataset len: {dataset_len}') +def get_train_steps_per_epoch(dataset_len, args): + if args.distributed: + min_data_len = paddle.to_tensor(dataset_len) + from paddle.distributed import ReduceOp + dist.all_reduce(min_data_len, ReduceOp.MIN) + dataset_len = min_data_len.numpy()[0] + logging.info(f'min dataset len: {dataset_len}') return int(dataset_len / args.batch_size) - 5 @@ -135,7 +133,10 @@ def load_data(args, trainer_id, trainer_num, model_config, dataset_config, trans if args.DEBUG: train_npz_files = train_npz_files[:16] valid_npz_files = valid_npz_files[:8] - train_dataset = InMemoryDataset(npz_data_files=train_npz_files[trainer_id::trainer_num]) + if args.inference: + train_dataset = [] + else: + train_dataset = InMemoryDataset(npz_data_files=train_npz_files[trainer_id::trainer_num]) valid_dataset = InMemoryDataset(npz_data_files=valid_npz_files[trainer_id::trainer_num]) if model_config.data.get('post_transform', False): logging.info('post transform') @@ -227,6 +228,24 @@ def evaluate(args, epoch_id, model, test_dataset, collate_fn): return mean_mae +def adjust_dropout(model_config, encoder_config, last_ck_path): + """ + adjust the dropout rate of the model to achieve better performance + """ + encoder_config.init_dropout_rate = 0 + encoder_config.optimus_block.first_body_axial_attention_dropout = 0 + encoder_config.optimus_block.pair_dropout_rate = 0 + encoder_config.optimus_block.first_body_axial_attention.dropout_rate = 0 + encoder_config.optimus_block.node_ffn.dropout_rate = 0 + encoder_config.optimus_block.second_body_first_axis.dropout_rate = 0 + encoder_config.optimus_block.second_body_second_axis.dropout_rate = 0 + encoder_config.optimus_block.pair_ffn.dropout_rate = 0 + model = MolRegressionModel(model_config, encoder_config) + model.set_state_dict(paddle.load(last_ck_path)) + print('Load state_dict from %s' % last_ck_path) + return model + + def main(args): """ Call the configuration function of the model, build the model and load data, then start training. @@ -284,6 +303,10 @@ def _read_json(path): ema_start_step = 0 if args.DEBUG else 30 optimizer, scheduler = get_optimizer(args, train_config, model) + if args.inference: + mean_mae = evaluate(args, 0, model, valid_dataset, collate_fn) + print(f"mean mae : {mean_mae}") + exit(0) ### start train data_writer = None @@ -292,7 +315,7 @@ def _read_json(path): data_writer = SummaryWriter(f'{args.log_dir}/tensorboard_log_dir', max_queue=0) except Exception as ex: print(f'Create data_writer failed: {ex}') - train_steps = get_train_steps_per_epoch(len(train_dataset)) + train_steps = get_train_steps_per_epoch(len(train_dataset), args) print("train_steps per epoch : ", train_steps) mean_mae_list = [] for _ in range(args.start_step): @@ -301,6 +324,9 @@ def _read_json(path): ## ema register if epoch_id >= ema_start_step and not ema.is_registered: ema.register() + + if epoch_id == 69: + model = adjust_dropout(model_config, encoder_config, f'./{args.model_dir}/epoch_{epoch_id - 1}.pdparams') ## train s_time = time.time() @@ -362,6 +388,7 @@ def _read_json(path): parser.add_argument("--model_config", type=str) parser.add_argument("--encoder_config", type=str) parser.add_argument("--train_config", type=str) + parser.add_argument("--inference", action='store_true', default=False) parser.add_argument("--init_model", type=str) parser.add_argument("--start_step", type=int) parser.add_argument("--model_dir", type=str, default="./debug_models") From 1bb0387cffba6238211523e71695b676dcf108da Mon Sep 17 00:00:00 2001 From: "Yingfei(Jeremy) Xiang" Date: Mon, 5 Dec 2022 21:53:25 +0800 Subject: [PATCH 2/7] Update helixfold_single_inference.py --- .../helixfold-single/helixfold_single_inference.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/apps/protein_folding/helixfold-single/helixfold_single_inference.py b/apps/protein_folding/helixfold-single/helixfold_single_inference.py index a789da14..8b368f04 100644 --- a/apps/protein_folding/helixfold-single/helixfold_single_inference.py +++ b/apps/protein_folding/helixfold-single/helixfold_single_inference.py @@ -113,7 +113,7 @@ def main(args): if __name__ == '__main__': parser = argparse.ArgumentParser() - parser.add_argument("--init_model", type=str, help='tape + af2 stacked model') + parser.add_argument("--init_model", type=str, help='path to pretrained model') parser.add_argument("--fasta_file", type=str, help='path to fasta file to be predicted') parser.add_argument("--output_dir", type=str, help='path to prediction outputs') args = parser.parse_args() From ae3ded2960deecff130b90ee21bef1e5e8515233 Mon Sep 17 00:00:00 2001 From: SuperXiang <12507538@qq.com> Date: Thu, 22 Dec 2022 22:39:45 +0800 Subject: [PATCH 3/7] Misc update. --- .../protein_folding/helixfold/alphafold_paddle/data/pipeline.py | 2 ++ apps/protein_folding/helixfold/gpu_infer.sh | 1 + 2 files changed, 3 insertions(+) diff --git a/apps/protein_folding/helixfold/alphafold_paddle/data/pipeline.py b/apps/protein_folding/helixfold/alphafold_paddle/data/pipeline.py index b78968eb..33f978b0 100644 --- a/apps/protein_folding/helixfold/alphafold_paddle/data/pipeline.py +++ b/apps/protein_folding/helixfold/alphafold_paddle/data/pipeline.py @@ -157,6 +157,8 @@ def process(self, input_fasta_path: str, msa_output_dir: str) -> FeatureDict: hhsearch_hits = parsers.parse_hhr(hhsearch_result) mgnify_msa = mgnify_msa[:self.mgnify_max_hits] mgnify_deletion_matrix = mgnify_deletion_matrix[:self.mgnify_max_hits] + uniref90_msa = uniref90_msa[:self.uniref_max_hits] + uniref90_deletion_matrix = uniref90_deletion_matrix[:self.uniref_max_hits] if self._use_small_bfd: jackhmmer_small_bfd_result = self.jackhmmer_small_bfd_runner.query( diff --git a/apps/protein_folding/helixfold/gpu_infer.sh b/apps/protein_folding/helixfold/gpu_infer.sh index 2892d2a8..dd84b266 100644 --- a/apps/protein_folding/helixfold/gpu_infer.sh +++ b/apps/protein_folding/helixfold/gpu_infer.sh @@ -58,6 +58,7 @@ else --model_names=${MODELS} \ --output_dir=${OUTPUT_DIR} \ --disable_amber_relax \ + --seed 2022 \ --preset='reduced_dbs' \ --random_seed=0 \ ${@:2} From c8286bfeea6689594004ae0f8a6f708fb7ebe45d Mon Sep 17 00:00:00 2001 From: SuperXiang <12507538@qq.com> Date: Fri, 30 Dec 2022 19:12:48 +0800 Subject: [PATCH 4/7] Fix DAP online eval. --- .../helixfold/alphafold_paddle/data/utils.py | 28 +++++++++++++++++++ apps/protein_folding/helixfold/train.py | 5 +++- 2 files changed, 32 insertions(+), 1 deletion(-) diff --git a/apps/protein_folding/helixfold/alphafold_paddle/data/utils.py b/apps/protein_folding/helixfold/alphafold_paddle/data/utils.py index 4a6d8e1e..4754892e 100644 --- a/apps/protein_folding/helixfold/alphafold_paddle/data/utils.py +++ b/apps/protein_folding/helixfold/alphafold_paddle/data/utils.py @@ -114,13 +114,16 @@ def load_labels(cif_path: str, pdb_id: str, chain_id: str = 'A') -> FeatureDict: # keys that should be ignored when conducting crop & pad def is_ignored_key(k): + """tbd.""" return k in ignored_keys # keys that have batch dim, e.g. msa features which have shape [N_msa, N_res, ...] def is_batched_key(k): + """tbd.""" return k in batched_keys def align_feat(feat, size): + """Align feature.""" # get num res from aatype assert 'aatype' in feat.keys(), \ "'aatype' missing from batch, which is not expected." @@ -148,7 +151,32 @@ def pad(key, array, start_axis, align_size, num_res): return feat +def align_label(label, size): + """Align label.""" + num_res = label['all_atom_mask'].shape[1] + + if num_res % size != 0: + align_size = (num_res // size + 1) * size + + def pad(key, array, start_axis, align_size, num_res): + if is_ignored_key(key): + return array + d_seq = start_axis # choose the dim to crop / pad + if is_batched_key(key): + d_seq += 1 + pad_shape = list(array.shape) + pad_shape[d_seq] = align_size - num_res + pad_array = paddle.zeros(pad_shape, dtype=array.dtype) + array = paddle.concat([array, pad_array], axis=d_seq) + return array + + label = {k: pad(k, v, 1, align_size, num_res) for k, v in label.items()} + + return label + + def unpad_prediction(feat, pred): + """Unpad prediction.""" unpad_pred = deepcopy(pred) n = feat['aatype'].shape[0] diff --git a/apps/protein_folding/helixfold/train.py b/apps/protein_folding/helixfold/train.py index fd80f336..92d684e3 100644 --- a/apps/protein_folding/helixfold/train.py +++ b/apps/protein_folding/helixfold/train.py @@ -39,7 +39,7 @@ from utils.init_env import init_seed, init_distributed_env from utils.misc import TrainLogger, set_logging_level from alphafold_paddle.model import config -from alphafold_paddle.data.utils import align_feat +from alphafold_paddle.data.utils import align_feat, align_label from ppfleetx.distributed.protein_folding import dap, bp, dp from ppfleetx.distributed.protein_folding.scg import scg @@ -172,6 +172,9 @@ def eval(args, model, eval_dataset, compute_loss, cache_dir=None): results, loss = res, np.zeros([1]) s2 = time_me() + if args.dap_degree > 1: + batch['label'] = align_label(batch['label'], args.dap_degree) + extra_dict = {'loss': np.array(loss)[0], 'data_time': s1 - s0, 'train_time': s2 - s1} res_collect.add(batch, results, extra_dict) print(f'Test_step: {i} loss: {extra_dict}') From a63ef7c3c2e27a24a2255fbca5cf013fab24452a Mon Sep 17 00:00:00 2001 From: SuperXiang <12507538@qq.com> Date: Fri, 30 Dec 2022 19:27:09 +0800 Subject: [PATCH 5/7] Fix DAP online eval. --- apps/protein_folding/helixfold/train.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/apps/protein_folding/helixfold/train.py b/apps/protein_folding/helixfold/train.py index 92d684e3..09d1afa3 100644 --- a/apps/protein_folding/helixfold/train.py +++ b/apps/protein_folding/helixfold/train.py @@ -164,6 +164,7 @@ def eval(args, model, eval_dataset, compute_loss, cache_dir=None): s1 = time_me() if args.dap_degree > 1: batch['feat'] = align_feat(batch['feat'], args.dap_degree) + batch['label'] = align_label(batch['label'], args.dap_degree) res = model(batch, compute_loss=compute_loss) if compute_loss: @@ -172,9 +173,6 @@ def eval(args, model, eval_dataset, compute_loss, cache_dir=None): results, loss = res, np.zeros([1]) s2 = time_me() - if args.dap_degree > 1: - batch['label'] = align_label(batch['label'], args.dap_degree) - extra_dict = {'loss': np.array(loss)[0], 'data_time': s1 - s0, 'train_time': s2 - s1} res_collect.add(batch, results, extra_dict) print(f'Test_step: {i} loss: {extra_dict}') From e41b79cea5dc89790fce90f41b86022e0970249e Mon Sep 17 00:00:00 2001 From: SuperXiang <12507538@qq.com> Date: Mon, 2 Jan 2023 15:06:55 +0800 Subject: [PATCH 6/7] Update required Paddle whl package. --- apps/protein_folding/helixfold/README_inference.md | 2 +- apps/protein_folding/helixfold/README_train.md | 2 +- apps/protein_folding/helixfold/requirements.txt | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/apps/protein_folding/helixfold/README_inference.md b/apps/protein_folding/helixfold/README_inference.md index ecb1b8b2..8cf49b60 100644 --- a/apps/protein_folding/helixfold/README_inference.md +++ b/apps/protein_folding/helixfold/README_inference.md @@ -6,7 +6,7 @@ Python dependencies available through `pip` is provided in `requirements.txt`. H We provide a script `setup_env` that setup a `conda` environment and installs all dependencies. You can change the name of the environment and CUDA version in `setup_env`. Run: ```bash -wget https://paddle-wheel.bj.bcebos.com/develop/linux/linux-gpu-cuda11.2-cudnn8-mkl-gcc8.2-avx/paddlepaddle_gpu-0.0.0.post112-cp37-cp37m-linux_x86_64.whl +wget https://baidu-nlp.bj.bcebos.com/PaddleHelix/HelixFold/paddlepaddle_gpu-2.4.1-cp37-cp37m-linux_x86_64.whl sh setup_env conda activate helixfold # activate the conda environment ``` diff --git a/apps/protein_folding/helixfold/README_train.md b/apps/protein_folding/helixfold/README_train.md index 69574fc7..697024bb 100644 --- a/apps/protein_folding/helixfold/README_train.md +++ b/apps/protein_folding/helixfold/README_train.md @@ -14,7 +14,7 @@ To reproduce the results reported in our paper, specific environment settings ar ## Installation PaddlePaddle `dev` package is required to run HelixFold. Script `setup_env` is used to setup the `conda` environment, installing all dependencies. Locate to the directory of `helixfold` and run: ```bash -wget https://paddle-wheel.bj.bcebos.com/develop/linux/linux-gpu-cuda11.2-cudnn8-mkl-gcc8.2-avx/paddlepaddle_gpu-0.0.0.post112-cp37-cp37m-linux_x86_64.whl +wget https://baidu-nlp.bj.bcebos.com/PaddleHelix/HelixFold/paddlepaddle_gpu-2.4.1-cp37-cp37m-linux_x86_64.whl sh setup_env conda activate helixfold # activate the conda environment ``` diff --git a/apps/protein_folding/helixfold/requirements.txt b/apps/protein_folding/helixfold/requirements.txt index 803b2594..de103ebc 100644 --- a/apps/protein_folding/helixfold/requirements.txt +++ b/apps/protein_folding/helixfold/requirements.txt @@ -13,4 +13,4 @@ scipy==1.7.0 tensorflow-cpu==2.5.0 tensorboardX==2.5 etcd3 -./paddlepaddle_gpu-0.0.0.post112-cp37-cp37m-linux_x86_64.whl \ No newline at end of file +./paddlepaddle_gpu-2.4.1-cp37-cp37m-linux_x86_64.whl \ No newline at end of file From 959f976aadb9d0452e5baf738fb71f6354252bf3 Mon Sep 17 00:00:00 2001 From: Wei Yang Date: Sun, 8 Jan 2023 19:53:43 +0800 Subject: [PATCH 7/7] add helixfold_cpu under apps/protein_folding --- .../helixfold_cpu/.github/BP_DAP_DP.png | Bin 0 -> 429648 bytes .../.github/HelixFold_accuracy.png | Bin 0 -> 62670 bytes .../HelixFold_computational_performance.png | Bin 0 -> 134671 bytes .../helixfold_cpu/.github/HelixFold_perf.png | Bin 0 -> 111026 bytes .../.github/HelixFold_perf_compare.png | Bin 0 -> 76241 bytes .../helixfold_cpu/.github/LIT-PCBA_result.png | Bin 0 -> 323751 bytes .../helixfold_cpu/.github/LinearRNA.jpg | Bin 0 -> 76920 bytes .../.github/PaddleHelix_Structure.png | Bin 0 -> 346996 bytes .../.github/helixfold_pipeline.png | Bin 0 -> 582316 bytes .../helixfold_cpu/.github/memory_optimize.png | Bin 0 -> 264180 bytes .../helixfold_cpu/.github/op_fuse.png | Bin 0 -> 345691 bytes .../.github/optimus_framework3.png | Bin 0 -> 738919 bytes .../.github/paddlehelix_features.jpg | Bin 0 -> 36020 bytes .../.github/paddlehelix_logo.png | Bin 0 -> 60273 bytes .../helixfold_cpu/.github/pcqm4mv2_result.png | Bin 0 -> 257407 bytes .../helixfold_cpu/.github/tensor_fuse.png | Bin 0 -> 114825 bytes ...\236\272\346\227\213\346\241\250_logo.png" | Bin 0 -> 36493 bytes apps/protein_folding/helixfold_cpu/.gitignore | 10 + .../helixfold_cpu/confidence.py | 155 ++ apps/protein_folding/helixfold_cpu/config.py | 463 ++++ apps/protein_folding/helixfold_cpu/dap.py | 507 ++++ .../helixfold_cpu/inspect_input.py | 10 + .../helixfold_cpu/layers/__init__.py | 0 .../helixfold_cpu/layers/backbones.py | 571 +++++ .../helixfold_cpu/layers/basics.py | 955 +++++++ .../helixfold_cpu/layers/embeddings.py | 352 +++ .../helixfold_cpu/layers/head.py | 886 +++++++ .../helixfold_cpu/layers/net.py | 319 +++ .../helixfold_cpu/layers/static_backbones.py | 343 +++ .../helixfold_cpu/layers/static_basics.py | 122 + .../helixfold_cpu/layers/static_net.py | 320 +++ .../helixfold_cpu/layers/static_subnets.py | 212 ++ .../helixfold_cpu/layers/subnets.py | 354 +++ apps/protein_folding/helixfold_cpu/model.py | 240 ++ apps/protein_folding/helixfold_cpu/modules.py | 2189 ++++++++++++++++ .../helixfold_cpu/modules_bk.py | 2191 +++++++++++++++++ .../helixfold_cpu/playground.py | 0 apps/protein_folding/helixfold_cpu/protein.py | 279 +++ .../helixfold_cpu/setup_env.sh | 3 + .../helixfold_cpu/stut_alphafold.py | 69 + .../helixfold_cpu/stut_embeddings.py | 73 + .../stut_embeddingsandevoformer.py | 80 + .../helixfold_cpu/stut_evoformer.py | 69 + .../helixfold_cpu/stut_evoformeriteration.py | 50 + .../stut_extraevoformeriterations.py | 69 + .../helixfold_cpu/stut_extramsa.py | 69 + .../stut_singletemplateembedding.py | 60 + .../helixfold_cpu/tools/__init__.py | 0 .../helixfold_cpu/tools/all_atom.py | 1166 +++++++++ .../helixfold_cpu/tools/dap.py | 507 ++++ .../helixfold_cpu/tools/data_transforms.py | 624 +++++ .../helixfold_cpu/tools/folding.py | 991 ++++++++ .../helixfold_cpu/tools/input_pipeline.py | 168 ++ .../helixfold_cpu/tools/input_utils | 47 + .../helixfold_cpu/tools/lddt.py | 91 + .../helixfold_cpu/tools/model_utils.py | 303 +++ .../helixfold_cpu/tools/protein_features.py | 128 + .../helixfold_cpu/tools/proteins_dataset.py | 166 ++ .../helixfold_cpu/tools/quat_affine.py | 558 +++++ .../protein_folding/helixfold_cpu/tools/r3.py | 492 ++++ .../helixfold_cpu/tools/residue_constants.py | 897 +++++++ .../helixfold_cpu/tools/shape_helpers.py | 47 + .../helixfold_cpu/tools/shape_placeholders.py | 20 + .../helixfold_cpu/tools/utils.py | 304 +++ .../helixfold_cpu/unit_tests/ut_attention.py | 114 + .../helixfold_cpu/unit_tests/ut_embeddings.py | 221 ++ .../unit_tests/ut_embeddingsandevoformer.py | 220 ++ .../unit_tests/ut_evoformeriteration.py | 121 + .../helixfold_cpu/unit_tests/ut_extramsa.py | 152 ++ .../unit_tests/ut_globalattention.py | 115 + .../unit_tests/ut_maskedmsahead.py | 115 + .../unit_tests/ut_msacolumnattention.py | 112 + .../unit_tests/ut_msacolumnglobalattention.py | 119 + .../ut_msarowattentionwithpairbias.py | 123 + .../unit_tests/ut_outerproductmean.py | 117 + .../helixfold_cpu/unit_tests/ut_plddt.py | 111 + .../unit_tests/ut_singletemplateembedding.py | 149 ++ .../unit_tests/ut_structuremodule.py | 112 + .../unit_tests/ut_templateembedding.py | 167 ++ .../unit_tests/ut_templateembedding_copy.py | 147 ++ .../unit_tests/ut_templatepair.py | 117 + .../helixfold_cpu/unit_tests/ut_transition.py | 112 + .../unit_tests/ut_triangleattention.py | 119 + .../unit_tests/ut_trianglemultiplication.py | 114 + .../helixfold_cpu/ut_alphafold.py | 59 + 85 files changed, 20265 insertions(+) create mode 100644 apps/protein_folding/helixfold_cpu/.github/BP_DAP_DP.png create mode 100644 apps/protein_folding/helixfold_cpu/.github/HelixFold_accuracy.png create mode 100644 apps/protein_folding/helixfold_cpu/.github/HelixFold_computational_performance.png create mode 100644 apps/protein_folding/helixfold_cpu/.github/HelixFold_perf.png create mode 100644 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apps/protein_folding/helixfold_cpu/layers/static_basics.py create mode 100644 apps/protein_folding/helixfold_cpu/layers/static_net.py create mode 100644 apps/protein_folding/helixfold_cpu/layers/static_subnets.py create mode 100644 apps/protein_folding/helixfold_cpu/layers/subnets.py create mode 100644 apps/protein_folding/helixfold_cpu/model.py create mode 100644 apps/protein_folding/helixfold_cpu/modules.py create mode 100644 apps/protein_folding/helixfold_cpu/modules_bk.py create mode 100644 apps/protein_folding/helixfold_cpu/playground.py create mode 100644 apps/protein_folding/helixfold_cpu/protein.py create mode 100644 apps/protein_folding/helixfold_cpu/setup_env.sh create mode 100644 apps/protein_folding/helixfold_cpu/stut_alphafold.py create mode 100644 apps/protein_folding/helixfold_cpu/stut_embeddings.py create mode 100644 apps/protein_folding/helixfold_cpu/stut_embeddingsandevoformer.py create mode 100644 apps/protein_folding/helixfold_cpu/stut_evoformer.py create mode 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