import torch from typing import Iterable, Optional from timm.utils import accuracy, ModelEmaV2, dispatch_clip_grad import time from torch_cluster import radius_graph import torch_geometric ModelEma = ModelEmaV2 class AverageMeter: """Computes and stores the average and current value""" def __init__(self): self.reset() def reset(self): self.val = 0 self.avg = 0 self.sum = 0 self.count = 0 def update(self, val, n=1): self.val = val self.sum += val * n self.count += n self.avg = self.sum / self.count def train_one_epoch(model: torch.nn.Module, criterion: torch.nn.Module, norm_factor: list, target: int, data_loader: Iterable, optimizer: torch.optim.Optimizer, device: torch.device, epoch: int, model_ema: Optional[ModelEma] = None, amp_autocast=None, loss_scaler=None, clip_grad=None, print_freq: int = 100, logger=None): model.train() criterion.train() loss_metric = AverageMeter() mae_metric = AverageMeter() start_time = time.perf_counter() task_mean = norm_factor[0] #model.task_mean task_std = norm_factor[1] #model.task_std #atomref = dataset.atomref() #if atomref is None: # atomref = torch.zeros(100, 1) #atomref = atomref.to(device) for step, data in enumerate(data_loader): data = data.to(device) #data.edge_d_index = radius_graph(data.pos, r=10.0, batch=data.batch, loop=True) #data.edge_d_attr = data.edge_attr with amp_autocast(): pred = model(f_in=data.x, pos=data.pos, batch=data.batch, node_atom=data.z, edge_d_index=data.edge_d_index, edge_d_attr=data.edge_d_attr) pred = pred.squeeze() #loss = (pred - data.y[:, target]) #loss = loss.pow(2).mean() #atomref_value = atomref(data.z) loss = criterion(pred, (data.y[:, target] - task_mean) / task_std) optimizer.zero_grad() if loss_scaler is not None: loss_scaler(loss, optimizer, parameters=model.parameters()) else: loss.backward() if clip_grad is not None: dispatch_clip_grad(model.parameters(), value=clip_grad, mode='norm') optimizer.step() #err = (pred.detach() * task_std + task_mean) - data.y[:, target] #err_list += [err.cpu()] loss_metric.update(loss.item(), n=pred.shape[0]) err = pred.detach() * task_std + task_mean - data.y[:, target] mae_metric.update(torch.mean(torch.abs(err)).item(), n=pred.shape[0]) if model_ema is not None: model_ema.update(model) torch.cuda.synchronize() # logging if step % print_freq == 0 or step == len(data_loader) - 1: #time.perf_counter() - wall_print > 15: w = time.perf_counter() - start_time e = (step + 1) / len(data_loader) info_str = 'Epoch: [{epoch}][{step}/{length}] \t loss: {loss:.5f}, MAE: {mae:.5f}, time/step={time_per_step:.0f}ms, '.format( epoch=epoch, step=step, length=len(data_loader), mae=mae_metric.avg, loss=loss_metric.avg, time_per_step=(1e3 * w / e / len(data_loader)) ) info_str += 'lr={:.2e}'.format(optimizer.param_groups[0]["lr"]) logger.info(info_str) return mae_metric.avg def evaluate(model, norm_factor, target, data_loader, device, amp_autocast=None, print_freq=100, logger=None): model.eval() loss_metric = AverageMeter() mae_metric = AverageMeter() criterion = torch.nn.L1Loss() criterion.eval() task_mean = norm_factor[0] #model.task_mean task_std = norm_factor[1] #model.task_std with torch.no_grad(): for data in data_loader: data = data.to(device) #data.edge_d_index = radius_graph(data.pos, r=10.0, batch=data.batch, loop=True) #data.edge_d_attr = data.edge_attr with amp_autocast(): pred = model(f_in=data.x, pos=data.pos, batch=data.batch, node_atom=data.z, edge_d_index=data.edge_d_index, edge_d_attr=data.edge_d_attr) pred = pred.squeeze() loss = criterion(pred, (data.y[:, target] - task_mean) / task_std) loss_metric.update(loss.item(), n=pred.shape[0]) err = pred.detach() * task_std + task_mean - data.y[:, target] mae_metric.update(torch.mean(torch.abs(err)).item(), n=pred.shape[0]) return mae_metric.avg, loss_metric.avg def compute_stats(data_loader, max_radius, logger, print_freq=1000): ''' Compute mean of numbers of nodes and edges ''' log_str = '\nCalculating statistics with ' log_str = log_str + 'max_radius={}\n'.format(max_radius) logger.info(log_str) avg_node = AverageMeter() avg_edge = AverageMeter() avg_degree = AverageMeter() for step, data in enumerate(data_loader): pos = data.pos batch = data.batch edge_src, edge_dst = radius_graph(pos, r=max_radius, batch=batch, max_num_neighbors=1000) batch_size = float(batch.max() + 1) num_nodes = pos.shape[0] num_edges = edge_src.shape[0] num_degree = torch_geometric.utils.degree(edge_src, num_nodes) num_degree = torch.sum(num_degree) avg_node.update(num_nodes / batch_size, batch_size) avg_edge.update(num_edges / batch_size, batch_size) avg_degree.update(num_degree / (num_nodes), num_nodes) if step % print_freq == 0 or step == (len(data_loader) - 1): log_str = '[{}/{}]\tavg node: {}, '.format(step, len(data_loader), avg_node.avg) log_str += 'avg edge: {}, '.format(avg_edge.avg) log_str += 'avg degree: {}, '.format(avg_degree.avg) logger.info(log_str)