2025.07 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
- Molecular complexity is not reporting any information (Issue askcos2_core#170)
- Home Screen name resolver not replacing the name with the SMILES (Issue askcos2_core#168)
- Backend error (Issue askcos2_core#166)
- GPU supports (Issue askcos2_core#165)
- root access and installation failure (Issue askcos2_core#164)
- Allowing the user to switch/bypass rxnmapper during expand_one (Issue askcos2_core#161)
- Tree Builder | Report a bug | Unable to run the Tree Builder (Issue askcos2_core#159)
- Retro* fails to find any viable path for example molecules in chembl (Issue askcos2_core#148)
- Enable exhaustive template application as an additional IPP strategy (Issue askcos2_core#133)
- Add RDKit utils to get mapped fragments of molecules (MR askcos2_core!126)
- Propogate uds format into tree search controller (MR askcos2_core!125)
- Separate molecular complexity handling for individual and batched SMILES (MR askcos2_core!123)
- Allow CORS params to be configurable (MR askcos2_core!121)
- Accelerate retrosim implementation with DB-side LSH or other approaches (Issue askcos2_core#114)
- Add GUI for quantum descriptors (Issue mlpds_mit/askcosv2/askcos2_core#66)
askcos-vue-nginx
- Reference reaction data for RetroSim not shown on Node Details page post uds migration (Issue askcos-vue-nginx#366)
- IPP view cluster not showing # Examples and Template score fields (Issue askcos-vue-nginx#365)
- Batch prediction seems to have been broken with the addition of fastsolv (Issue askcos-vue-nginx#364)
- Full reactions rather than only the precursors are displayed in Node Detail (Issue askcos-vue-nginx#363)
- Duplicated nodes instead of single node when viewing tree results in IPP (Issue askcos-vue-nginx#362)
- "Deployment is all set, but what could be the reasons for not being able to access the homepage through the browser? (Issue askcos-vue-nginx#360)
- Implement near-cycle prevention feature in IPP frontend (MR askcos-vue-nginx!246)
- Update for compatibility with separated single/batch molecular complexity handling (MR askcos-vue-nginx!244)
- Update ipp node details & view cluster for uds (MR askcos-vue-nginx!242)
- Enable copying of reference reaction details (MR askcos-vue-nginx!241)
- Add reference reaction details for RetroSim in Node Details (MR askcos-vue-nginx!240)
- Use average model score instead of template score to determine IPP edge thickness (MR askcos-vue-nginx!239)
askcos_deploy
- Helm chart (Issue askcos2_deploy#26)
- Full migration to EKS (Issue askcos2_deploy#24)
- Old version number in Chart.yaml (Issue mlpds_mit/askcosv2/askcos2_deploy#23)
- Migrate data from public site to EKS (Issue mlpds_mit/askcosv2/askcos2_deploy#18)
graph2smiles
- Same sets of precursors appear twice with different order - newly trained model (Issue mlpds_mit/askcosv2/retro/graph2smiles#2)
molecular_complexity
- Separate molecular complexity handling for individual and batched SMILES (MR molecular_complexity!5)
- Add batch processing for molecular complexity (Issue mlpds_mit/askcosv2/molecular_complexity#1)
template_relevance
- Preprocessing - Iterator exception handling uses stale or undefined variables in template extraction (Issue mlpds_mit/askcosv2/retro/template_relevance#13)
- E11000 duplicate key error collection: askcos.retro_templates index: id dup key: (Issue mlpds_mit/askcosv2/retro/template_relevance#12)
- Can not load models in template-relevance (Issue mlpds_mit/askcosv2/retro/template_relevance#11)
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