conditional-crystal-generation

Requirements

To install requirements:

pip install -r requirements.txt

Training and Evaluation

To train the models in the paper and get their validaiton results, the following notebooks should be executed:

• notebooks/diffusion_generation_train.ipynb
• notebooks/diffusion_modification_train.ipynb
• notebooks/flow_matching_generation_train.ipynb
• notebooks/flow_matching_modification_train.ipynb

Inference

To generate structures with trained models, the following notebooks should be executed:

• notebooks/diffusion_generation_inference.ipynb
• notebooks/flow_matching_generation_inference.ipynb

Pre-optimization

To pre-optmizer the generated structures, the following notebooks should be executed:

• notebooks/pre_optimization.ipynb

Results on Generation Task

DDPM	DDIM	Flow Matching N(0, 1)	Flow Matching U(0, 1)
0.8074	0.82	0.482	0.8097

Results on Modification Task

Ordinary Model	Diffusion	Flow Matching
0.4148	0.3653	0.2059

Model Archetecture

UNet Archetecture	Condition Block

Repository structure

|── notebooks
│   ├── diffusion_generation_inference.ipynb
│   ├── diffusion_generation_train.ipynb
│   ├── diffusion_modification_train.ipynb
│   ├── flow_matching_generation_inference.ipynb
│   ├── flow_matching_generation_train.ipynb
│   └── flow_matching_modification_train.ipynb
├── requirements.txt
└── src
    ├── data
    │   ├── element.pkl
    │   └── elemental_properties31-10-2023.json
    ├── generation
    │   ├── diffusion_generation_loops.py
    │   ├── flow_matching_generation_loops.py
    │   ├── generation.py
    │   └── regression_generation_loops.py
    ├── inference
    │   └── inference_data_generation.py
    ├── losses.py
    ├── model
    │   ├── fp16_util.py
    │   ├── models.py
    │   ├── nn.py
    │   └── unet.py
    ├── modification
    │   ├── diffusion_modification_loops.py
    │   ├── flow_matching_modification_loops.py
    │   ├── modification.py
    │   └── regression_modification_loops.py
    ├── py_utils
    │   ├── comparator.py
    │   ├── crystal_dataset.py
    │   ├── sampler.py
    │   ├── skmultilearn_iterative_split.py
    │   └── stratified_splitter.py
    └── utils.py