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COMbinatorial optimization with Policy
Adaptation using latent Space Search
COMPASS 🧭
Felix Chalumeau*
, Shikha Surana*
, Clément Bonnet, Nathan Grinsztajn, Arnu
Pretorius, Alexandre Laterre, Thomas D. Barrett
November, 2023
InstaDeep is a Leader in AI Innovation
2
180 AI Research & Engineering
ML Engineers, Research Engineers
Research Scientist, Data Scientists
45 Full-time Researchers
Reinforcement Learning, DL, Biology,
Chemistry
45 Protein Engineering & Genomics
Computational Biologists, Chemists, &
Geneticists, Bioinformaticians
© 2023 InstaDeep Ltd. All Rights Reserved.
300+ AI experts, >80% with
advanced degrees in Applied
Mathematics/ML, Computer
Science, Computational Biology
and Chemistry, and related
fields
10 Offices across US & EMEA
Founded in 2014, HQ in London
Solving complex challenges for top tier
international customers
Access to top Talent. Partner with
leading Universities
Cutting-edge AI Research Joint R&D
work with elite partners
* 5 InstaDeepers out of 171 Google ML Dev Experts globally
Distinctions &
Awards
3 © 2023 InstaDeep Ltd. All Rights Reserved.
Decision-making AI products: delivering AI efficiencies for advanced enterprise customers
InstaDeep is a Leader in AI Innovation
Main Track Papers: 3
🏆 Winner Takes It All: Training Performant RL Populations for Combinatorial Optimization
🌸 Combinatorial Optimization with Policy Adaptation using Latent Space Search – patent application submitted
🦏 Nonparametric Boundary Geometry in Physics Informed Deep Learning – collaboration with Oxford University
Workshop Papers: 10
🦧 From Humans to Agents: Reinventing Team Dynamics and Leadership in Multi-Agent RL
✏ CSSL-MHTR: Continual Self-Supervised Learning for Scalable Multi-script Handwritten Text Recognition
🍝 PASTA: Pre-trained Action-State Transformer Agents
🤖 Generalisable Agents for Neural Network Optimisation – collaboration with Cohere For AI
🍇 LightMHC: A Light Model for pMHC Structure Prediction with Graph Neural Networks – collaboration with BioNTech
🖼 FrameDiPT: SE(3) Diffusion Model for Protein Structure Inpainting – collaboration with BioNTech
📋 BioCLIP: Contrasting Sequence with Structure: Pre-training Graph Representations with Protein Language Models
🧬 Preferential Bayesian Optimisation for Protein Design with Fine-Tuned Protein Language Model Ensembles
󰥤 Offline RL for generative design of protein binders
🤪 Are we going MAD? Benchmarking Multi-Agent Debate between Language Models for Medical Q&A
👐 Graph Neural Networks for End-to-End Information Extraction from Handwritten Documents – WACV 2024
🧫 Progressive loss of conserved spike protein neutralizing antibody sites in Omicron sublineages is balanced by preserved T cell immunity – Cell Report
🚀 12 publications under review at various conferences (e.g.ICLR, AAAI) and journals (e.g. Nature Methods)
Research Driven: 13 Publications Accepted at NeurIPS 2023
© 2023 InstaDeep Ltd. All Rights Reserved.
4
Combinatorial Optimisation (CO) 🧩
🤖 Reinforcement Learning: Successfully applied across a range of CO tasks.
GIF Courtesy: Jumanji: a Diverse Suite of Scalable Reinforcement Learning Environments in JAX (Bonnet et al., 2023)
❓ What is CO? Find the optimal solution from a finite set of solutions.
🚩 Challenge with CO: Set of solutions grows exponentially with the problem size.
Reinforcement Learning (RL)
Trial and Error Learning: Inspired by behavioral psychology, involving learning through
trial and error.
Objective: Learn a strategy (policy) that maximizes its total rewards. Agents explore
different actions and adjust their behavior based on outcomes.
Key Components: states (environment context), actions (agent choices), and policies
(decision-making strategies).
AGENT
ENVIRONMENT
state
st
reward
rt
action
at
rt+1
st+1
Motivation 💫
⭐ Goal: optimally solve NP(-hard) CO problems under a budget constraint.
🔍 Prior Works: combine pre-trained policy with search procedures.
🚩 Limitation: struggle to significantly enhance results within the search budget
constraint and have poor generalization.
⚡ Solution: learning a space of diverse policies that can be explored at inference
time to find the most performant policy for a given problem instance.
Two phases: (A) Training - trains a continuous space of diverse and specialised policies
(B) Inference - search the space to find most performant policy
Our Method: COMPASS 🧭
Image Courtesy: Combinatorial Optimization with Policy Adaptation using Latent Space Search (Chalumeau & Surana et al., 2023)
A. Training
Policy Latent Space
1. Sample
Latent Space
A. Training
Policy Latent Space
1. Sample
Latent Space
2. Rollout
Policies
A. Training
Policy Latent Space
1. Sample
Latent Space
3
1 2
3. Evaluate & Rank
Conditions
2. Rollout
Policies
A. Training
Policy Latent Space
4. Train Policy
with Best Condition
1. Sample
Latent Space
3
1 2
3. Evaluate & Rank
Conditions
2. Rollout
Policies
A. Training
Policy Latent Space
4. Train Policy
with Best Condition
1. Sample
Latent Space
3
1 2
3. Evaluate & Rank
Conditions
2. Rollout
Policies
B. Inference
1. Sample
Latent Space
B. Inference 2. Evaluate
Policies
1. Sample
Latent Space
B. Inference 2. Evaluate
Policies
3. Update
Evolutionary Strategy
1. Sample
Latent Space
B. Inference 2. Evaluate
Policies
3. Update
Evolutionary Strategy
1. Sample
Latent Space
Repeat For
Evaluation Budget
CO Problems:
● Travelling Salesman
● Capacitated Vehicle Routing
● JobShop Scheduling
Baselines:
● POMO (Kwon et al., 2020)
● EAS (Hottung et al., 2022)
● Poppy (Grinsztajn et al., 2022)
COMPASS surpasses the baselines on all of the categories, showing its
versatility for all types of tasks and in particular, its generalization capacity.
Results 🧭 - Overview
Results 🧭 - Generalization
Setting:
● Mutate test set instances
● Increase mutation power to
study out-of-distribution
performance
Observations:
● COMPASS is robust to ODD
instances
● COMPASS shows better
generalization than all baselines
Results 🧭 - Search Analysis
Setting:
● Evolution of overall and last batch
performance over budget
● Exploration trajectory in latent
space
Observations:
● COMPASS’s proposed solutions
get significantly better than
baselines
● Search strategy reaches
high-performance region
● COMPASS framework: trains and explores a latent space of
specialised and diverse policies
● COMPASS reaches overall state-of-the-art on 29 tasks
Take-home 💫
GIF Courtesy: Jumanji: a Diverse Suite of Scalable Reinforcement Learning Environments in JAX (Bonnet et al., 2023)

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Combinatorial Optimisation with Policy Adaptation using latent Space Search, by Shikha Surana

  • 1. COMbinatorial optimization with Policy Adaptation using latent Space Search COMPASS 🧭 Felix Chalumeau* , Shikha Surana* , Clément Bonnet, Nathan Grinsztajn, Arnu Pretorius, Alexandre Laterre, Thomas D. Barrett November, 2023
  • 2. InstaDeep is a Leader in AI Innovation 2 180 AI Research & Engineering ML Engineers, Research Engineers Research Scientist, Data Scientists 45 Full-time Researchers Reinforcement Learning, DL, Biology, Chemistry 45 Protein Engineering & Genomics Computational Biologists, Chemists, & Geneticists, Bioinformaticians © 2023 InstaDeep Ltd. All Rights Reserved. 300+ AI experts, >80% with advanced degrees in Applied Mathematics/ML, Computer Science, Computational Biology and Chemistry, and related fields 10 Offices across US & EMEA Founded in 2014, HQ in London
  • 3. Solving complex challenges for top tier international customers Access to top Talent. Partner with leading Universities Cutting-edge AI Research Joint R&D work with elite partners * 5 InstaDeepers out of 171 Google ML Dev Experts globally Distinctions & Awards 3 © 2023 InstaDeep Ltd. All Rights Reserved. Decision-making AI products: delivering AI efficiencies for advanced enterprise customers InstaDeep is a Leader in AI Innovation
  • 4. Main Track Papers: 3 🏆 Winner Takes It All: Training Performant RL Populations for Combinatorial Optimization 🌸 Combinatorial Optimization with Policy Adaptation using Latent Space Search – patent application submitted 🦏 Nonparametric Boundary Geometry in Physics Informed Deep Learning – collaboration with Oxford University Workshop Papers: 10 🦧 From Humans to Agents: Reinventing Team Dynamics and Leadership in Multi-Agent RL ✏ CSSL-MHTR: Continual Self-Supervised Learning for Scalable Multi-script Handwritten Text Recognition 🍝 PASTA: Pre-trained Action-State Transformer Agents 🤖 Generalisable Agents for Neural Network Optimisation – collaboration with Cohere For AI 🍇 LightMHC: A Light Model for pMHC Structure Prediction with Graph Neural Networks – collaboration with BioNTech 🖼 FrameDiPT: SE(3) Diffusion Model for Protein Structure Inpainting – collaboration with BioNTech 📋 BioCLIP: Contrasting Sequence with Structure: Pre-training Graph Representations with Protein Language Models 🧬 Preferential Bayesian Optimisation for Protein Design with Fine-Tuned Protein Language Model Ensembles 󰥤 Offline RL for generative design of protein binders 🤪 Are we going MAD? Benchmarking Multi-Agent Debate between Language Models for Medical Q&A 👐 Graph Neural Networks for End-to-End Information Extraction from Handwritten Documents – WACV 2024 🧫 Progressive loss of conserved spike protein neutralizing antibody sites in Omicron sublineages is balanced by preserved T cell immunity – Cell Report 🚀 12 publications under review at various conferences (e.g.ICLR, AAAI) and journals (e.g. Nature Methods) Research Driven: 13 Publications Accepted at NeurIPS 2023 © 2023 InstaDeep Ltd. All Rights Reserved. 4
  • 5. Combinatorial Optimisation (CO) 🧩 🤖 Reinforcement Learning: Successfully applied across a range of CO tasks. GIF Courtesy: Jumanji: a Diverse Suite of Scalable Reinforcement Learning Environments in JAX (Bonnet et al., 2023) ❓ What is CO? Find the optimal solution from a finite set of solutions. 🚩 Challenge with CO: Set of solutions grows exponentially with the problem size.
  • 6. Reinforcement Learning (RL) Trial and Error Learning: Inspired by behavioral psychology, involving learning through trial and error. Objective: Learn a strategy (policy) that maximizes its total rewards. Agents explore different actions and adjust their behavior based on outcomes. Key Components: states (environment context), actions (agent choices), and policies (decision-making strategies). AGENT ENVIRONMENT state st reward rt action at rt+1 st+1
  • 7. Motivation 💫 ⭐ Goal: optimally solve NP(-hard) CO problems under a budget constraint. 🔍 Prior Works: combine pre-trained policy with search procedures. 🚩 Limitation: struggle to significantly enhance results within the search budget constraint and have poor generalization. ⚡ Solution: learning a space of diverse policies that can be explored at inference time to find the most performant policy for a given problem instance.
  • 8. Two phases: (A) Training - trains a continuous space of diverse and specialised policies (B) Inference - search the space to find most performant policy Our Method: COMPASS 🧭 Image Courtesy: Combinatorial Optimization with Policy Adaptation using Latent Space Search (Chalumeau & Surana et al., 2023)
  • 9. A. Training Policy Latent Space 1. Sample Latent Space
  • 10. A. Training Policy Latent Space 1. Sample Latent Space 2. Rollout Policies
  • 11. A. Training Policy Latent Space 1. Sample Latent Space 3 1 2 3. Evaluate & Rank Conditions 2. Rollout Policies
  • 12. A. Training Policy Latent Space 4. Train Policy with Best Condition 1. Sample Latent Space 3 1 2 3. Evaluate & Rank Conditions 2. Rollout Policies
  • 13. A. Training Policy Latent Space 4. Train Policy with Best Condition 1. Sample Latent Space 3 1 2 3. Evaluate & Rank Conditions 2. Rollout Policies
  • 15. B. Inference 2. Evaluate Policies 1. Sample Latent Space
  • 16. B. Inference 2. Evaluate Policies 3. Update Evolutionary Strategy 1. Sample Latent Space
  • 17. B. Inference 2. Evaluate Policies 3. Update Evolutionary Strategy 1. Sample Latent Space Repeat For Evaluation Budget
  • 18. CO Problems: ● Travelling Salesman ● Capacitated Vehicle Routing ● JobShop Scheduling Baselines: ● POMO (Kwon et al., 2020) ● EAS (Hottung et al., 2022) ● Poppy (Grinsztajn et al., 2022) COMPASS surpasses the baselines on all of the categories, showing its versatility for all types of tasks and in particular, its generalization capacity. Results 🧭 - Overview
  • 19. Results 🧭 - Generalization Setting: ● Mutate test set instances ● Increase mutation power to study out-of-distribution performance Observations: ● COMPASS is robust to ODD instances ● COMPASS shows better generalization than all baselines
  • 20. Results 🧭 - Search Analysis Setting: ● Evolution of overall and last batch performance over budget ● Exploration trajectory in latent space Observations: ● COMPASS’s proposed solutions get significantly better than baselines ● Search strategy reaches high-performance region
  • 21. ● COMPASS framework: trains and explores a latent space of specialised and diverse policies ● COMPASS reaches overall state-of-the-art on 29 tasks Take-home 💫 GIF Courtesy: Jumanji: a Diverse Suite of Scalable Reinforcement Learning Environments in JAX (Bonnet et al., 2023)