What is MegaMolBART?

MegaMolBART is a model that understands chemistry and can be used for a variety of cheminformatics applications in drug discovery. The embeddings from its encoder can be used as features for predictive models. Alternatively, the encoder and decoder can be used together to generate novel molecules by sampling the model's embedding space.

Overview of MegaMolBART Base docker image

The \"MegaMolBART Base\" docker image contains all software prerequisites for training and inference models using NeMo for use in drug discovery.

For additional information on how to use this container for training, please see the Github repository

License

By pulling and using the container, you accept the terms and conditions of Apache 2.0 license

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The embeddings from its encoder can be used as features for predictive models. Alternatively, the encoder and decoder can be used together to generate novel molecules by sampling the model's embedding space.\n\n\n## Overview of MegaMolBART Base docker image\nThe \"MegaMolBART Base\" docker image contains all software prerequisites for training and inference models using NeMo for use in drug discovery.\n\nFor additional information on how to use this container for training, please see the [Github](https://github.com/NVIDIA/MegaMolBART/tree/v0.2-rc1/examples/chem/slurm) repository\n\n\n## License\nBy pulling and using the container, you accept the terms and conditions of Apache 2.0 license","MegaMolBART Base",["D",1661293411961],[218],"/api/image/nvidia/clara/containers/megamolbart_base",7468730294,"hasSignedTag",[],[],[],[261],[],{"_90":262,"_123":262,"_124":263,"_126":264},"signed images",{"_128":264,"_123":262},"system",{"_158":1243,"_160":1244},"ngcApps",[1196],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1177":1178,"_1179":1180,"_1181":1182,"_1183":1184,"_1185":276,"_189":302,"_1186":1187,"_1188":51,"_1189":138,"_1190":138,"_1191":1192,"_1193":138,"_1194":1195},"amplitude",{"_1174":1175,"_815":-7,"_1176":26},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmVuYWJsZUNzYVdpZGdldCUyMiUzQWZhbHNlJTJDJTIyZW5hYmxlUHJvZHVjdEdyb3VwaW5nQnlTdWJzY3JpcHRpb24lMjIlM0FmYWxzZSUyQyUyMmNvbnRhaW5lclNjYW5uaW5nUmVkZXNpZ25NMiUyMiUzQWZhbHNlJTdE","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1168":1169,"_1170":1171,"_1172":1173},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"manageableExternalUserGroups",[],"ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"now",1789359473248,"1.15.0","defaultSearchSuggestions",{"_1055":382,"_1056":1057,"_1058":1059,"_1060":1061},"announcements",[],"consentState",{"_339":1045,"_1046":138,"_1047":26,"_1048":26,"_1049":1050},"consentConfig",{"_321":322,"_323":324,"_325":326,"_327":328,"_329":330,"_331":332,"_333":334,"_335":336,"_337":338,"_339":340},"showContactAdmin",[],[],[315,316,317,318,319,320],{"_40":61,"_42":65,"_44":60,"_46":-5,"_48":-5,"_50":51},{"_40":61,"_42":63,"_44":60,"_46":-5,"_48":-5,"_50":51},{"_40":54,"_42":59,"_44":60,"_46":-5,"_48":-5,"_50":51},{"_40":54,"_42":55,"_44":60,"_46":-5,"_48":-5,"_50":51},{"_40":52,"_42":53,"_44":60,"_46":-5,"_48":-5,"_50":51},{"_40":41,"_42":43,"_44":60,"_46":-5,"_48":-5,"_50":51},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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users logged in across NVIDIA domains.","api.ngc.nvidia.com","This cookie is managed by AWS and is used for load balancing.","bm_so","This cookie name is used to load the site as quickly as possible and to recognize bots using Akamai.","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. 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It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","This cookie is associated with Akamai and is used to differentiate between traffic from humans and bots.","nv_co","__uxq412__ses.88c1","learn.learn.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.","pctrk","Used to count page views by unauthenticated users against license usage.","bm_s","bpazaws52gukakzc__ctrl0_ctl36_uccaptcha","bm_sv","store.nvidia.com","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. 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