{"id":31917846,"url":"https://github.com/cx-luo/rxn-yield-prediction","last_synced_at":"2026-07-02T16:33:55.509Z","repository":{"id":316776022,"uuid":"1064576415","full_name":"cx-luo/rxn-yield-prediction","owner":"cx-luo","description":"A Deep Learning model for predicting chemical reaction yields, enabling faster reaction optimization and synthesis planning.","archived":false,"fork":false,"pushed_at":"2025-09-26T15:35:02.000Z","size":837,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-10-22T07:45:25.527Z","etag":null,"topics":["aidd","drug-discovery"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/cx-luo.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-09-26T08:35:01.000Z","updated_at":"2025-09-26T15:35:06.000Z","dependencies_parsed_at":"2025-09-26T17:47:58.606Z","dependency_job_id":null,"html_url":"https://github.com/cx-luo/rxn-yield-prediction","commit_stats":null,"previous_names":["cx-luo/rxn-yield-prediction"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/cx-luo/rxn-yield-prediction","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cx-luo%2Frxn-yield-prediction","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cx-luo%2Frxn-yield-prediction/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cx-luo%2Frxn-yield-prediction/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cx-luo%2Frxn-yield-prediction/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/cx-luo","download_url":"https://codeload.github.com/cx-luo/rxn-yield-prediction/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cx-luo%2Frxn-yield-prediction/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":35055319,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-26T15:22:16.424Z","status":"online","status_checked_at":"2026-07-02T02:00:06.368Z","response_time":173,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"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":["aidd","drug-discovery"],"created_at":"2025-10-13T20:48:29.244Z","updated_at":"2026-07-02T16:33:54.976Z","avatar_url":"https://github.com/cx-luo.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"### Reaction Yield Predictor Demo\n\nThis directory contains a simple reaction yield prediction demo using PyTorch and RXNFP fingerprints.\n\n#### Conda Environment\n```bash\nconda env create -f environment.yml\nconda activate helsinki-pre-assignment\n```\n\n#### Files\n- `yield_predict.py`: Model and training loop\n- `rxn_data_processing_utils.py`, `rxn_logger.py`: Data utilities and logging\n- `test_organic_reactions.csv`: Example dataset\n\n#### Run\n```bash\npython yield_predict.py\n```\n\nNotes\n- The script downloads/loads RXNFP model weights on first run.\n- Training artifacts are saved to `yield_predictor.pth` every 10 epochs.\n- For custom data, adapt column names to those used in `yield_predict.py`.\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcx-luo%2Frxn-yield-prediction","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcx-luo%2Frxn-yield-prediction","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcx-luo%2Frxn-yield-prediction/lists"}