CHEMICAL_INDUSTRY
AI ReactionDiscoveryPlant Optimization
End-to-end AI platform coupling reaction discovery with plant optimization. GenAI-assisted synthesis planning, catalyst ML triage, and physics-ML surrogates.
ASKCOS
Open Catalyst Project
IDAES
PhysicsNeMo
GenAI Assistant
DOE_CYCLES_REDUCTION_%
42
ENERGY_CUT_%
5.8
DFT_HOURS_SAVED
1247
CHEMICAL_INDUSTRY_CHALLENGE
Chemical companies fight a two-front war between R&D throughput and plant performance
R
R&D Throughput
Discovery & Development
R&D throughput
Reaction data fragmented, DOE cycles slow
Modeling pipelines
Not reproducible or searchable across teams
Lab programs
Stall due to discovery bottlenecks
P
Plant Performance
Operations & Optimization
Plant performance
Multi-unit operations near constraints
First-principles simulators
Too slow for online optimization
Controllers
Often retuned by intuition
R&D to manufacturing
Brittle handoffs
Integrated Platform Solution
Couple reaction & catalyst discovery (GenAI, ML, open datasets) with production-scale plant optimization (digital twins, physics-ML surrogates, RL/MPC) — delivered with web apps and mobile tools.
2025
Anchor Projects
Real, Current, Scaled
ASKCOS (MIT)
01
CATEGORY
Reaction & Synthesis Planning
Open-source synthesis planning suite, updated Jan 2025
FEATURES
Interactive and automatic planning modes
Four one-step retrosynthesis models
Productionized web stack and APIs
REFERENCE
arXiv:2501.01835v1
Open Reaction Database (ORD)
02
CATEGORY
Reaction Data
Living, open schema + data and interfaces
FEATURES
Protobuf schema
Web interface
Active repos updated through 2025
REFERENCE
github.com/open-reaction-database
Open Catalyst Project (OCP)
03
CATEGORY
Catalyst Discovery
OC20/OC22 datasets (260M+ DFT calculations)
FEATURES
1.3M+ relaxations
AdsorbML (OC20-Dense)
Generate and label adsorbate-catalyst systems
REFERENCE
opencatalystproject.org
IDAES-PSE (DOE)
04
CATEGORY
Process Modeling
Open-source process systems engineering framework
FEATURES
Flowsheets, dynamic models, optimization
Frequent GitHub releases (2.6.0)
Core repos and examples maintained
REFERENCE
github.com/IDAES/idaes-pse
NVIDIA PhysicsNeMo
05
CATEGORY
Physics-ML Surrogates
Physics-informed neural networks (PINNs)
FEATURES
Accelerate multi-scale reactors
Physics sims (GTC24 session)
2025 ecosystem rebrand
REFERENCE
developer.nvidia.com/physicsnemo
Load-bearing bricks: ASKCOS + ORD for synthesis, OCP for catalyst ML, IDAES for plant twins, PhysicsNeMo for real-time surrogates
PILLAR_A
AI Reaction & Catalyst Workbench
GenAI + ML + Scientist Web App
R&D Architecture
Chemist Web App ↔ ASKCOS ↔ ORD ↔ Catalyst ML
01
ASKCOS Planner API
Suggests retrosynthetic disconnections, buying options, feasible steps
↔
02
GenAI Assistant
Explains route trade-offs, highlights hazardous steps, proposes greener solvents
↔
03
ORD Data Lake
Stores reaction examples with structured fields (conditions, outcomes)
↔
04
Catalyst ML (OCP)
Triage catalyst candidates before expensive DFT/HTE
↔
05
DoE Engine
Bayesian optimizer proposes next experiments with active learning
R&D_KPIS
30–50% reduction
DoE cycles
Active learning
Order-of-magnitude reduction
DFT/HTE waste
OCP pre-screening
Significantly improved
Route success rate
ASKCOS constraints + ORD evidence
PILLAR_B
Plant Digital Twin + Real-time Optimization
IDAES + Physics-ML Surrogates + Operator Web & Mobile
Operations Architecture
DCS → Twin Runtime → Surrogate → MPC/RL → Operator Apps
01
DCS/Historians
Plant data streams and historical records
→
02
Twin Runtime (IDAES)
Dynamic flowsheet solving steady/dynamic scenarios
→
03
Surrogate (PhysicsNeMo PINN)
Physics-informed neural networks for millisecond evaluation
→
04
MPC / RL optimizer
Economic MPC and safe RL for supervisory optimization
→
05
Operator Web App + Mobile
Constraint-aware setpoint recommender and shift tools
OPERATIONS_KPIS
3–8% reduction
Energy intensity
Heat-intensive separations
Significant reduction
Quality variance/off-spec
Surrogate-assisted constraint management
Reduced
Unplanned downtime
RL scheduling + anomaly screening
Increased in constrained units
Throughput
Subject to emissions & safety
END_TO_END_DATA_GOVERNANCE
R&D ⇄ Plant
01
Data Contracts
ELN → ORD schema
Plant historian tags → curated feature store
Catalyst ML features versioned
02
Model Registry
ASKCOS/ORD pipelines tracked with hashes
OCP GNNs versioned
PINN surrogates tracked
MPC/RL policies versioned
03
Auditability
Every prediction persists who/what/when
Input hashes tracked
Citations (route IDs, reaction DOIs)
04
Safety Rails
GenAI assistants retrieve-only from ORD/ELN/handbooks
Unsafe suggestions blocked by rules
05
Security
On-prem/VPC deployment
Encryption
RBAC
Zero external egress for plant networks
Technical Deep Dive
Algorithms & Interfaces
Reaction & Route Planning
01
1
ASKCOS 2025: four single-step models feed interactive and automatic planners
2
ORD schema: reactions captured with inputs/conditions/outcomes using protobuf
3
GenAI assistant: retrieval-augmented LLM that cites ORD neighbors, flags hazards
Catalyst Triage (Surface ML)
02
1
OCP tooling: sample adsorbate/surface configs (Open-Catalyst-Dataset)
2
Score/relax with AdsorbML/OC20-Dense
3
Rank surfaces by predicted adsorption/activation proxies
Plant Surrogates & Control
03
1
IDAES: Pyomo-based unit models + property packages
2
PhysicsNeMo PINNs: train surrogates constrained by mass/energy balances
3
Economic MPC / safe RL: objective = profit – penalties (energy/emissions/off-spec)
PRODUCTION_READY_UX_PATTERNS
Web & Mobile
R&D Web (Chemists)
01
Route Studio
Draggable route graph from ASKCOS; costs, hazards, E-factors; ORD evidence tray
Catalyst Board
Sortable table from OCP scoring with DFT ETA; click to view slab/adsorbate previews
Operations Web (Operators/Process Engineers)
02
Twin Console
Topside KPIs, constraint deltas, recommended setpoints with expected Δprofit and Δrisk
Event Timeline
Upsets, controller handoffs, policy changes with outcome
Mobile
03
Shift Assist
QR scan of equipment → latest health, alarms, and next inspection checklist
Offline Sync
Offline notes sync to historian/CMMS
HOW_WE_PROVE_IT_WORKS
Validation Protocols
01
R&D A/B Campaigns
ASKCOS+ORD+DoE vs. historical practice
Time-to-target yield/selectivity
Reagent cost
ORD completeness
02
Catalyst Down-selection
Compare OCP-triaged hit rate vs. blind screens
Fixed DFT/HTE budget
DFT hours saved
Hit rate improvement
03
Plant Pilots
Shadow mode for surrogate/MPC while operators run status quo
Safety KPIs
Off-spec gates
Controller fallback tested weekly
04
Ops Audits
Every setpoint recommendation must show model provenance
Model ID
Training data window
Twin validation score
TARGETS_ILLUSTRATIVE_BUT_DEFENSIBLE
30–50% fewer DoE cycles
R&D
Active learning
≥20% DFT/HTE hours saved
R&D
OCP triage
3–8% energy cut
Ops
Separations
≥15% reduction in off-spec
Ops
Constraint management
≥20% fewer manual retunes
Ops
Automated optimization
IMPLEMENTATION_ROADMAP
8–16 Weeks
Weeks 1–3
TASKS
Stand up ASKCOS + ORD mirror
Import ELN history to ORD
Wire chemist web
DELIVERABLES
ASKCOS deployment
ORD data integration
Basic web interface
Weeks 2–6
TASKS
Spin up OCP pipeline for one catalytic family
Produce first ranked shortlists
DELIVERABLES
OCP pipeline
Catalyst ranking system
Initial shortlists
Weeks 3–8
TASKS
Build IDAES twin for one critical unit
Generate step-tests
Train PhysicsNeMo surrogate
Offline MPC
DELIVERABLES
Digital twin
Surrogate models
MPC controller
Weeks 8–12
TASKS
Shadow ops + A/B R&D campaign
Scientist/operator training
DELIVERABLES
Shadow deployment
A/B test results
Training completion
Weeks 12–16
TASKS
Canary controllers
Governance sign-off
Mobile rollout to shifts
DELIVERABLES
Production deployment
Governance approval
Mobile app launch
Risks & Mitigations
| RISK | MITIGATION |
|---|---|
GenAI hallucination in routes or advice | Retrieval-only design; ASKCOS/ORD as ground truth; block free-text reactions |
Poor generalization of catalyst ML | Keep OCP scoring as triage, not truth; DFT/HTE confirmation loop |
Surrogate drift vs plant reality | Continual reconciliation with IDAES twin and spot checks on plant data; automatic blockade if residual exceeds threshold |
Control safety | Hard constraints + barrier functions; audited fallback to baseline PID/MPC; operator veto |
Data/IP concerns | On-prem/VPC only; RBAC; encryption; redact supplier-sensitive prices in shared views |
Chemicals operating system
Unified platform linking GenAI-assisted synthesis planning (ASKCOS) + ORD reaction memory with catalyst ML triage (Open Catalyst Project) and plant twins + physics-ML surrogates (IDAES + PhysicsNeMo) for online optimization.
FACTUAL_ANCHORS_2024_2025
ASKCOS
Jan 2025 paper/site
ORD
Active repos
OCP
2025 repos
IDAES
2.6.0 release
PhysicsNeMo
Framework & talks
Fewer DoE cycles, fewer DFT/HTE hours, measurable energy cuts and off-spec reductions — all audited, versioned, and operator-explainable