{"id":38781348,"url":"https://github.com/atomicarchitects/symphony","last_synced_at":"2026-01-17T12:25:09.528Z","repository":{"id":226822201,"uuid":"571842984","full_name":"atomicarchitects/symphony","owner":"atomicarchitects","description":"[ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule 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returned=1 errno=0 peeraddr=140.82.121.6:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["machine-learning","molecular-modeling","molecule-generation"],"created_at":"2026-01-17T12:25:09.434Z","updated_at":"2026-01-17T12:25:09.512Z","avatar_url":"https://github.com/atomicarchitects.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"## Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation\n\n![A high-level overview of Symphony.](cover.png)\n\nThis is the official code-release for the paper [Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation](https://openreview.net/forum?id=MIEnYtlGyv), published at ICLR 2024.\n\n### Instructions\n\nClone the repository:\n\n```shell\ngit clone git@github.com:atomicarchitects/symphony.git\ncd symphony\ngit checkout iclr_2024_final\n```\n\nSince this repository is actively being developed, we recommend using the `iclr_2024_final` branch for the most stable version of the code.\n\n#### Default Setup\nCreate and activate a virtual environment:\n\n```shell\npython -m venv .venv \u0026\u0026 source .venv/bin/activate\n```\n\nInstall pip dependencies with:\n\n```shell\npip install --upgrade pip \u0026\u0026 pip install -r requirements.txt\n```\n\nFor GPU support, install JAX with CUDA support afterwards:\n```shell\npip install --upgrade \"jax[cuda12_pip]\" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html\n```\n\nSome of the analysis scripts require `openbabel==3.1.1`.\nThis can be installed through conda.\n\n\n#### Checking Installation\nCheck that installation suceeded by running a short test:\n\n```shell\npython -m tests.train_test\n```\n\n#### Start a Training Run \nStart training with a configuration defined\nunder `configs/`:\n\n```shell\npython -m symphony \\\n    --config configs/qm9/e3schnet_and_nequip.py \\\n    --workdir ./workdirs\n```\n\nThe `--workdir` flag specifies the directory where the\nmodel checkpoints, logs, and other artifacts will be saved.\n\n#### Changing Hyperparameters\n\nSince the configuration is defined using\n[config_flags](https://github.com/google/ml_collections/tree/master#config-flags),\nyou can override hyperparameters.\nFor example, to change the number of training\nsteps, and the batch size:\n\n```shell\npython -m symphony --config configs/qm9/e3schnet_and_nequip.py \\\n    --workdir ./workdirs \\\n    --config.num_train_steps=10 --config.max_n_graphs=16\n```\n\nFor more extensive changes, directly edit the configuration files,\nor add your own.\n\n\n## Citation\n\nPlease cite our paper if you use this code!\n\n```bibtex\n@inproceedings{\n    daigavane2024symphony,\n    title={Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation},\n    author={Ameya Daigavane and Song Eun Kim and Mario Geiger and Tess Smidt},\n    booktitle={The Twelfth International Conference on Learning Representations},\n    year={2024},\n    url={https://openreview.net/forum?id=MIEnYtlGyv}\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fatomicarchitects%2Fsymphony","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fatomicarchitects%2Fsymphony","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fatomicarchitects%2Fsymphony/lists"}