2025.04 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

• Expand one output reformatting (Issue askcos2_core#138)
• Weird Timeout Error: Action unsuccessful with JSONDecodeError (Issue askcos2_core#120)
• Provide precedents for retrosim (Issue askcos2_core#117)
• minor field fixes and add in solubility computation at the wrapper side (MR askcos2_core!118)
• fastsolv ConvertedSolubilityResult for front end (MR askcos2_core!117)
• Merging UDS changes (MR askcos2_core!116)
• Develop and transition to universal data structure for saving results (Issue askcos_core#59)

askcos-vue-nginx

• Integrate fastsolv for use from the frontend (Issue askcos-vue-nginx#361)
• IPP: Filtering results by atom selection in node info window not working (Issue askcos-vue-nginx#286)
• view-in-ipp node details fix (MR askcos-vue-nginx!238)
• rework session expiration logic to eliminate accessToken for both OK and CANCEL (MR askcos-vue-nginx!237)
• reorg columns for fast solv (MR askcos-vue-nginx!236)
• Integrate fastsolv for use from the frontend" (MR askcos-vue-nginx!234)
• Merge UDS to main (MR askcos-vue-nginx!233)

askcos_deploy

• update tags and copy mongodump/restore over (MR askcos2_deploy!33)
• 500 Errors in EKS deployment (Issue askcos2_deploy#19)

tree_search

• remove smiles overwrite which affects downstream logic on remapping (MR tree_search/expand_one!8)
• Merge UDS to main (MR mlpds_mit/askcosv2/tree_search/expand_one!7)
• Atom Map API error handling (MR mlpds_mit/askcosv2/tree_search/expand_one!6)
• Backend error encountered during expand_one.call_raw() (Issue mlpds_mit/askcosv2/tree_search/expand_one#2)
• enumeration relabel. (MR mlpds_mit/askcosv2/tree_search/retro_star!7)
• Merge UDS to main (MR mlpds_mit/askcosv2/tree_search/retro_star!6)
• enumeration relabel (MR mlpds_mit/askcosv2/tree_search/mcts!7)
• Merge UDS to main (MR mlpds_mit/askcosv2/tree_search/mcts!6)

graph2smiles

• Change augmented_transformer to graph2smiles in the scripts (MR mlpds_mit/askcosv2/retro/graph2smiles!3)

molecular_complexity

• Molcomplex (MR molecular_complexity!4)

template_relevance

• switched reaction dedup and historian computation to file-based; also add...( MR retro/template_relevance!12)
• add file based debugging scripts (MR mlpds_mit/retro/template_relevance!11)
• added in debug scripts (MR mlpds_mit/retro/template_relevance!10)

pathway_ranker

• Merge UDS to main (MR pathway_ranker!5)

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):

1. Full/Quickstart
2. Customizable

Upgrade Information

ASKCOSv2 can be easily upgraded by following the instructions here.

Member companies can find more deployment options on the members site