Install

git clone https://github.com/aspuru-guzik-group/CompositeMS.git
cd CompositeMS
pip install -r requirements.txt

Documentation

• SETUP_INSTRUCTIONS.md - Installation and basic usage
• HAMILTONIAN_GUIDE.md - Complete guide to loading and generating Hamiltonians
• MOLECULES_REFERENCE.md - Quick reference for available molecules and qubit counts
• GENERATING_32_QUBITS.md - How to generate Hamiltonians with 32+ qubits ⭐
• MULTI_GPU_GUIDE.md - Multi-GPU training setup

Quick Start

Basic Training Example

python simple_train.py

Generating Custom Hamiltonians (Optional)

To generate new Hamiltonians with uv (recommended):

# Generate large molecules with 32+ qubits
uv run python generate_large_molecules.py

# Generate Methanol with 6-31g basis
uv run python generate_methanol.py

# Example generation
uv run python example_generate_hamil.py

Or with pip: pip install openfermion openfermionpyscf pyscf, then run the scripts with python ....

Multi-GPU Training

CMS-LBCS now supports multi-GPU training using PyTorch's DistributedDataParallel (DDP) for improved performance and scalability.

Quick Start

Using the helper script (recommended):

# Train with all available GPUs
python run_ddp_train.py --n_head 1000 --mol_name H2O_26_JW

# Train with specific number of GPUs
python run_ddp_train.py --n_gpus 2 --n_head 1000 --mol_name H2O_26_JW --batch_size 400

Using torchrun directly:

# Train with 2 GPUs
torchrun --nproc_per_node=2 composite_ms/cms_lbcs.py

# Train with 4 GPUs
torchrun --nproc_per_node=4 composite_ms/cms_lbcs.py

Programmatic usage:

from composite_ms.hamil import get_test_hamil
from composite_ms.cms_lbcs import train_cms_lbcs, CMS_LBCS_args

hamil, _ = get_test_hamil("mol", "H2O_26_JW").remove_constant()

# Enable multi-GPU training
args = CMS_LBCS_args(multi_GPU=True)
head_ratios, heads = train_cms_lbcs(n_head=1000, hamil=hamil, batch_size=400, args=args)

Note: When using multi_GPU=True, you must launch your script with torchrun or torch.distributed.launch.

Benchmark

See the benchmark directory