2026.04 Release Notes
ASKCOS Development
Software package for the prediction of feasible synthetic routes towards a desired compound and associated tasks related to synthesis planning. Originally developed under the DARPA Make-It program and now being developed under the MLPDS Consortium.
askcos2_core
- Add tooltip for solubility (Issue mlpds_mit/askcosv2/askcos2_core#186)
- Fix precursor SMILES in IPP tree-builder results export (Issue mlpds_mit/askcosv2/askcos2_core#184)
- Disable atom mapping for the tree builder (Issue mlpds_mit/askcosv2/askcos2_core#182)
- Replace product prediction reference with a tooltip (Issue mlpds_mit/askcosv2/askcos2_core#180)
- check db data download for update too (MR mlpds_mit/askcosv2/askcos2_core!160)
- add higher level template set to download (MR mlpds_mit/askcosv2/askcos2_core!159)
- Fix .env by correcting chatbot prompt backtick formatting and updating the Keycloak server URL (MR mlpds_mit/askcosv2/askcos2_core!158)
- Add chatbot config/proxy and nginx env example updates(MR mlpds_mit/askcosv2/askcos2_core!156)
- update/add files for higher-level retrosynthesis integration(MR mlpds_mit/askcosv2/askcos2_core!155)
- fix: add Keycloak management scripts to deploy.sh (MR mlpds_mit/askcosv2/askcos2_core!154)
- Feature/batchify fastsolv and fusion cycle (MR mlpds_mit/askcosv2/askcos2_core!153)
- add tooltip for forward overview (MR mlpds_mit/askcosv2/askcos2_core!151)
- trim overview for condition recommender (MR mlpds_mit/askcosv2/askcos2_core!150)
- remove all legacy endpoints, leaving only v1 celery (MR mlpds_mit/askcosv2/askcos2_core!149)
- Update context tooltip text space for frontend (MR mlpds_mit/askcosv2/askcos2_core!148)
- rework line wrapping for context tooltip (MR mlpds_mit/askcosv2/askcos2_core!145)
- modify scripts for chemspace buyables (MR mlpds_mit/askcosv2/askcos2_core!144)
- fixes typehinting for missed wrappers (MR mlpds_mit/askcosv2/askcos2_core!143)
- add default port for keycloak in .env, or compose will complain (MR mlpds_mit/askcosv2/askcos2_core!142)
askcos-vue-nginx
- Deprecation of Solubility endpoint (Issue mlpds_mit/askcosv2/askcos-vue-nginx#389)
- Deprecation of Site Selectivity endpoint mlpds_mit/askcosv2/askcos-vue-nginx#388)
- Deprecation of Condition Recommendation endpoint (Issue mlpds_mit/askcosv2/askcos-vue-nginx#387)
- Deprecation of regioselectivity endpoint (Issue mlpds_mit/askcosv2/askcos-vue-nginx#386)
- Deprecation of forward scscore endpoints (Issue mlpds_mit/askcosv2/askcos-vue-nginx#385)
- Update npm packages (Issue mlpds_mit/askcosv2/askcos-vue-nginx#384)
- Deprecation of legacy scscore endpoints (Issue mlpds_mit/askcosv2/askcos-vue-nginx#383)
- Deprecation of legacy fast filter endpoints (Issue mlpds_mit/askcosv2/askcos-vue-nginx#382)
- MCP chatbot frontend intergration (MR mlpds_mit/askcosv2/askcos-vue-nginx!285·)
- Fixed failing tests as chemspace data was added (MR mlpds_mit/askcosv2/askcos-vue-nginx!284)
- update files for higher-level retrosynthesis integration (MR mlpds_mit/askcosv2/askcos-vue-nginx!283)
- Fixed add by depth error (MR mlpds_mit/askcosv2/askcos-vue-nginx!282)
- feature: tooltip for foward and solubility (MR mlpds_mit/askcosv2/askcos-vue-nginx!280)
- Fix AppBar sidebar collapse behavior and drawer sizing (MR mlpds_mit/askcosv2/askcos-vue-nginx!279)
- Fix: precursor smiles in IPP tree-builder export (MR mlpds_mit/askcosv2/askcos-vue-nginx!278)
- Resolve ESLint lint errors (MR mlpds_mit/askcosv2/askcos-vue-nginx!277)
- Feature/tooltip context (MR mlpds_mit/askcosv2/askcos-vue-nginx!276)
- Eslint package migration (MR mlpds_mit/askcosv2/askcos-vue-nginx!275)
- Upgrade Vite and related plugins to latest versions (MR mlpds_mit/askcosv2/askcos-vue-nginx!273)
- Update medium effort dependencies and adjust related code (MR mlpds_mit/askcosv2/askcos-vue-nginx!271)
- Update low risk dependencies in package.json (MR mlpds_mit/askcosv2/askcos-vue-nginx!270)
- Cypress to main branch intergration (MR mlpds_mit/askcosv2/askcos-vue-nginx!269)
askcos_deploy
- add seeding for higher level template sets (MR mlpds_mit/askcosv2/askcos2_deploy!53)
- Fix .env by correcting chatbot prompt backtick formatting and updating the Keycloak server URL (MR mlpds_mit/askcosv2/askcos2_deploy!52)
- Add chatbot nginx proxy endpoint configuration to support features (MR mlpds_mit/askcosv2/askcos2_deploy!50)
- feature: add Keycloak configuration and deployment scripts (MR mlpds_mit/askcosv2/askcos2_deploy!49)
- modify scripts for chemspace buyables (MR mlpds_mit/askcosv2/askcos2_deploy!47)
tree_search/expand_one
- update/add files for higher-level retrosynthesis integration (MR mlpds_mit/askcosv2/tree_search/expand_one!13 (merged))
- Rerank by scscore in ascending order (MR mlpds_mit/askcosv2/tree_search/expand_one!12 (merged))
- Improve error handling for retro model failures (MR mlpds_mit/askcosv2/tree_search/expand_one!11 (merged))
- add default values for reacting_atoms and mapped_smiles(MR mlpds_mit/askcosv2/tree_search/expand_one!10 (merged))
retro/template_relevance
- update serving script with higher-level uspto model (MR mlpds_mit/askcosv2/retro/template_relevance!14 (merged))
tree_search/mcts
- update for higher-level retrosynthesis integration (MR mlpds_mit/askcosv2/tree_search/mcts!11 (merged))
- disable atom mapping (MR mlpds_mit/askcosv2/tree_search/mcts!10 (merged))
tree_search/retro_star
- Fix/disable atom mapping (MR mlpds_mit/askcosv2/tree_search/retro_star!11 (merged))
solubility_fusion_cycle
- convert fusion cycle server to batch processing (MR mlpds_mit/askcosv2/solubility_fusion_cycle!2)
- Implement batch processing at the server side(Issue mlpds_mit/askcosv2/solubility_fusion_cycle#1)
Deployment
We currently support two methods for deploying ASKCOS: Docker Compose (recommended) and Kubernetes (limited support). Docker Compose is a simpler method for deploying on a single workstation, while Kubernetes is more complex but is suitable for scaling across multiple nodes.
Hardware and Software Requirements
Please review the hardware and software requirements before proceeding to install ASKCOSv2.
Deployment options
ASKCOS is highly modularized and can be installed locally in two ways (click the links for installation instructions):
Upgrade Information
ASKCOSv2 can be easily upgraded by following the instructions here.
Member companies can find more deployment options on the members site