Download the dataset

At the moment to download the dataset you should use Pandas DataFrame: import pandas as pd df = pd.read_csv("https://huggingface.co/datasets/cybernetic-m/oldIT2modIT/resolve/main/oldIT2modIT_dataset.csv")

You can visualize the dataset with: df.head()

To convert into Huggingface dataset: from datasets import Dataset dataset = Dataset.from_pandas(df)

  Dataset Description

This is an italian dataset formed by 200 old (ancient) italian sentence and… See the full description on the dataset page: https://huggingface.co/datasets/cybernetic-m/oldIT2modIT.

polyOne Data Set

The data set contains 100 million hypothetical polymers each with 29 predicted properties using machine learning models. We use PSMILES strings to represent polymer structures, see here and here. The polymers are generated by decomposing previously synthesized polymers into unique chemical fragments. Random and enumerative compositions of these fragments yield 100 million hypothetical PSMILES strings. All PSMILES strings are chemically valid polymers but, mostly, have never been synthesized before. More information can be found in the paper. Please note the license agreement in the LICENSE file.

Full data set including the properties

The data files are in Apache Parquet format. The files start with polyOne_*.parquet.

I recommend using dask (pip install dask) to load and process the data set. Pandas also works but is slower.

Load sharded data set with dask python import dask.dataframe as dd ddf = dd.read_parquet("*.parquet", engine="pyarrow")

For example, compute the description of data set ```python df_describe = ddf.describe().compute() df_describe

PSMILES strings only



  
generated_polymer_smiles_train.txt - 80 million PSMILES strings for training polyBERT. One string per line.
  
generated_polymer_smiles_dev.txt - 20 million PSMILES strings for testing polyBERT. One string per line.

klib library enables us to quickly visualize missing data, perform data cleaning, visualize data distribution plot, visualize correlation plot and visualize categorical column values. klib is a Python library for importing, cleaning, analyzing and preprocessing data. Explanations on key functionalities can be found on Medium / TowardsDataScience in the examples section or on YouTube (Data Professor).

Original Github repo

https://raw.githubusercontent.com/akanz1/klib/main/examples/images/header.png" alt="klib Header">

Usage

!pip install klib

import klib
import pandas as pd

df = pd.DataFrame(data)

# klib.describe functions for visualizing datasets
- klib.cat_plot(df) # returns a visualization of the number and frequency of categorical features
- klib.corr_mat(df) # returns a color-encoded correlation matrix
- klib.corr_plot(df) # returns a color-encoded heatmap, ideal for correlations
- klib.dist_plot(df) # returns a distribution plot for every numeric feature
- klib.missingval_plot(df) # returns a figure containing information about missing values

Examples

Take a look at this starter notebook.

Further examples, as well as applications of the functions can be found here.

Contributing

Pull requests and ideas, especially for further functions are welcome. For major changes or feedback, please open an issue first to discuss what you would like to change. Take a look at this Github repo.

License

MIT

A Benchmark Dataset for Deep Learning for 3D Topology Optimization

This dataset represents voxelized 3D topology optimization problems and solutions. The solutions have been generated in cooperation with the Ariane Group and Synera using the Altair OptiStruct implementation of SIMP within the Synera software. The SELTO dataset consists of four different 3D datasets for topology optimization, called disc simple, disc complex, sphere simple and sphere complex. Each of these datasets is further split into a training and a validation subset.

The following paper provides full documentation and examples:

Dittmer, S., Erzmann, D., Harms, H., Maass, P., SELTO: Sample-Efficient Learned Topology Optimization (2022) https://arxiv.org/abs/2209.05098.

The Python library DL4TO (https://github.com/dl4to/dl4to) can be used to download and access all SELTO dataset subsets.
Each TAR.GZ file container consists of multiple enumerated pairs of CSV files. Each pair describes a unique topology optimization problem and contains an associated ground truth solution. Each problem-solution pair consists of two files, where one contains voxel-wise information and the other file contains scalar information. For example, the i-th sample is stored in the files i.csv and i_info.csv, where i.csv contains all voxel-wise information and i_info.csv contains all scalar information. We define all spatially varying quantities at the center of the voxels, rather than on the vertices or surfaces. This allows for a shape-consistent tensor representation.

For the i-th sample, the columns of i_info.csv correspond to the following scalar information:

• E - Young's modulus [Pa]
• ν - Poisson's ratio [-]
• σ_ys - a yield stress [Pa]
• h - discretization size of the voxel grid [m]

The columns of i.csv correspond to the following voxel-wise information:

• x, y, z - the indices that state the location of the voxel within the voxel mesh
• Ω_design - design space information for each voxel. This is a ternary variable that indicates the type of density constraint on the voxel. 0 and 1 indicate that the density is fixed at 0 or 1, respectively. -1 indicates the absence of constraints, i.e., the density in that voxel can be freely optimized
• Ω_dirichlet_x, Ω_dirichlet_y, Ω_dirichlet_z - homogeneous Dirichlet boundary conditions for each voxel. These are binary variables that define whether the voxel is subject to homogeneous Dirichlet boundary constraints in the respective dimension
• F_x, F_y, F_z - floating point variables that define the three spacial components of external forces applied to each voxel. All forces are body forces given in [N/m^3]
• density - defines the binary voxel-wise density of the ground truth solution to the topology optimization problem

How to Import the Dataset

with DL4TO: With the Python library DL4TO (https://github.com/dl4to/dl4to) it is straightforward to download and access the dataset as a customized PyTorch torch.utils.data.Dataset object. As shown in the tutorial this can be done via:

from dl4to.datasets import SELTODataset

dataset = SELTODataset(root=root, name=name, train=train)

Here, root is the path where the dataset should be saved. name is the name of the SELTO subset and can be one of "disc_simple", "disc_complex", "sphere_simple" and "sphere_complex". train is a boolean that indicates whether the corresponding training or validation subset should be loaded. See here for further documentation on the SELTODataset class.

without DL4TO: After downloading and unzipping, any of the i.csv files can be manually imported into Python as a Pandas dataframe object:

import pandas as pd

root = ...
file_path = f'{root}/{i}.csv'
columns = ['x', 'y', 'z', 'Ω_design','Ω_dirichlet_x', 'Ω_dirichlet_y', 'Ω_dirichlet_z', 'F_x', 'F_y', 'F_z', 'density']
df = pd.read_csv(file_path, names=columns)

Similarly, we can import a i_info.csv file via:

file_path = f'{root}/{i}_info.csv'
info_column_names = ['E', 'ν', 'σ_ys', 'h']
df_info = pd.read_csv(file_path, names=info_columns)

We can extract PyTorch tensors from the Pandas dataframe df using the following function:

import torch

def get_torch_tensors_from_dataframe(df, dtype=torch.float32):
  shape = df[['x', 'y', 'z']].iloc[-1].values.astype(int) + 1
  voxels = [df['x'].values, df['y'].values, df['z'].values]

  Ω_design = torch.zeros(1, *shape, dtype=int)
  Ω_design[:, voxels[0], voxels[1], voxels[2]] = torch.from_numpy(data['Ω_design'].values.astype(int))

  Ω_Dirichlet = torch.zeros(3, *shape, dtype=dtype)
  Ω_Dirichlet[0, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['Ω_dirichlet_x'].values, dtype=dtype)
  Ω_Dirichlet[1, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['Ω_dirichlet_y'].values, dtype=dtype)
  Ω_Dirichlet[2, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['Ω_dirichlet_z'].values, dtype=dtype)

  F = torch.zeros(3, *shape, dtype=dtype)
  F[0, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['F_x'].values, dtype=dtype)
  F[1, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['F_y'].values, dtype=dtype)
  F[2, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['F_z'].values, dtype=dtype)

  density = torch.zeros(1, *shape, dtype=dtype)
  density[:, voxels[0], voxels[1], voxels[2]] = torch.tensor(df['density'].values, dtype=dtype)

  return Ω_design, Ω_Dirichlet, F, density