2025.10 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
- bcrypt error in "app-1" docker container (Issue askcos2_core#175)
- Integrate new solubility model (Fusion Cycle) (Issue mlpds_mit/askcosv2/askcos2_core#174)
- Deprecate reaction evaluator (Issue mlpds_mit/askcosv2/askcos2_core#173)
- Supporting templates in the Tree Builder reaction node window is empty (Issue mlpds_mit/askcosv2/askcos2_core#171
- Home Screen name resolver not replacing the name with the SMILES (Issue mlpds_mit/askcosv2/askcos2_core#168)
- Fails to load saved IPP results from the Home Screen (Issue mlpds_mit/askcosv2/askcos2_core#167)
- Cycle prevention with non-exact but similar chemical nodes (Issue mlpds_mit/askcosv2/askcos2_core#163)
- Integrate Condition Recommendation (Issue mlpds_mit/askcosv2/askcos2_core#162)
- Lock bcrypt version to 4.3.0 (MR mlpds_mit/askcosv2/askcos2_core!132)
- Bug fix/density type check too strict (MR mlpds_mit/askcosv2/askcos2_core!131)
- Highlight or color-code similar precursors or matching sub-structures in IPP tree (Issue mlpds_mit/askcosv2/askcos2_core#84)
askcos-vue-nginx
- Saving IPP results: \n included in the node id for root node when using name resolver (Issue mlpds_mit/askcosv2/askcos-vue-nginx#374)
- Integrate new Solubility model (Issue mlpds_mit/askcosv2/askcos-vue-nginx#372)
- Supporting templates in the Tree Builder reaction node window is empty (Issue mlpds_mit/askcosv2/askcos-vue-nginx#370)
- Enable manual re-addition of filtered out precursors (due to near cycles in IPP) (Issue mlpds_mit/askcosv2/askcos-vue-nginx#369)
- Home Screen name resolver not replacing the name with the SMILES (Issue mlpds_mit/askcosv2/askcos-vue-nginx#368)
- Consolicating fastsolv (Issue mlpds_mit/askcosv2/askcos-vue-nginx#367)
- Change Reaction predicted by: in IPP reaction node details to show each model once. (Issue mlpds_mit/askcosv2/askcos-vue-nginx#351)
- Refactor SearchBar to solve name resolver not replacing the name with the SMILES issue (MR mlpds_mit/askcosv2/askcos-vue-nginx!261)
- Resolved IPP save result smiles image error (MR mlpds_mit/askcosv2/askcos-vue-nginx!258)
- Update Solubility Prediction to include Fusion Cycle model (MR mlpds_mit/askcosv2/askcos-vue-nginx!255)
- Overwrite pistachio url variable name (MR mlpds_mit/askcosv2/askcos-vue-nginx!254)
- Enable manual re-addition of filtered out precursors (due to near cycles in IPP) (MR mlpds_mit/askcosv2/askcos-vue-nginx!252)
- Remove SYBA metric due to high memory usage (MR mlpds_mit/askcosv2/askcos-vue-nginx!251)
- Supporting templates in the Tree Builder reaction node window is empty (MR mlpds_mit/askcosv2/askcos-vue-nginx!249)
askcos_deploy
- October Release for helm (MR mlpds_mit/askcosv2/askcos2_deploy!43)
- Update version to 2025.10 (MR mlpds_mit/askcosv2/askcos2_deploy!41)
- Update configs, compose and build script for quarc (MR mlpds_mit/askcosv2/askcos2_deploy!40)
- Remove evaluate_from configs, compose*.yaml and build script (MR mlpds_mit/askcosv2/askcos2_deploy!39)
- Fix Bitnami Image bug (Issue mlpds_mit/askcosv2/askcos2_deploy#31)
- Implement Prometheus monitoring on Fast API based services (Issue mlpds_mit/askcosv2/askcos2_deploy#30)
- Implement Prometheus monitoring on Torch Server based services (Issue mlpds_mit/askcosv2/askcos2_deploy#29)
- VPA experiment on services (Issue mlpds_mit/askcosv2/askcos2_deploy#28)
- Implement Prometheus monitoring on web (Issue mlpds_mit/askcosv2/askcos2_deploy#27)
graph2smiles
- Memery leak (Issue mlpds_mit/askcosv2/retro/graph2smiles#3)
molecular_complexity
- Remove SYBA metric due to high memory usage (MR mlpds_mit/askcosv2/molecular_complexity!6)
- High memory usage (Issue mlpds_mit/askcosv2/molecular_complexity#2)
retro_star
- Fix incorrect response type assignment in error handling (MR mlpds_mit/askcosv2/tree_search/retro_star!9)
pmi_calculator
- Update context_api to use quarc (MR mlpds_mit/askcosv2/pmi_calculator!3)
fast_filter
- Add prometheus metric for inference time; update all library versions (MR mlpds_mit/askcosv2/fast_filter!4)
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