#Bayesianoptimization

New @UncertaintyinAI-2025 paper! Exact acquisition function maximizer can be hardly obtained in #BayesianOptimization, and our paper systematically studies it in theory. We find a condition where BO can still be no-regret even without exact maximization.

🚀 Highly viewed in MAKE: Bayesian Optimization Using Simulation-Based Multiple Information Sources over Combinatorial Structures 📄 Read here: @ComSciMath_Mdpi #BayesianOptimization #CombinatorialOptimization

Curious about how to optimize complex, noisy, and expensive-to-evaluate systems in your #SignalProcessing projects?🤔 Discover the power of #BayesianOptimization in my latest blog post on @IEEEsps!

⚙️ A failed experiment doesn’t mean starting over. #BayesianOptimization helps you identify the most informative experiments to run next so you can innovate faster and reduce trial and error. Also learn how to: - Accelerate development. - Reduce energy and material use. - Apply techniques immediately in your workflow. Join  @JMP on Nov. 18 at 2 p.m. ET. Reserve your spot today 👉

Just accepted for publication in @JPhysChem :) !!! Select and tune #DFT models with #BayesianOptimization ! @UBCChem @chemuoft

BIOVIA Pipeline Pilot uniquely empowers non-coding scientists to leverage advanced ML techniques. Learn how Gregory Price, Ph.D. used #PipelinePilot to extract and process data from BIOVIA Notebook #ELN and ran the #BayesianOptimization code:

A lot of beautiful #firsts today: the first #BayesianOptimization technique applied to large sequences, the first #CausalBayesian optimization technique on large #sequences, and finally --first application to switching binding properties of #TCell #repertoire sequences 1/n

I just created a curated GitHub repository of awesome Bayesian optimization resources. Check it out and feel free to contribute: #BayesianOptimization #MachineLearning

Paper Sharing 😉 Mapping pareto fronts for efficient multi-objective materials discovery From Prof. Kedar Hippalgaonkar's group from Nanyang Technological University #BayesianOptimization, #EvolutionaryAlgorithm, #MaterialsScience

Congratulations to Bojana Ranković @6ojaHa on her first preprint in the @SchwallerGroup! ✨ Rumour has it, they call her BOjana... might that be because of #BayesianOptimization? Read the preprint here 👉🏻

What do you do when you can't do one-hot encodings in Bayesian optimisation for chemical reactions? *My first preprint* 🫣 tells it! Presented at the Ellis #ML4Mol workshop, now on @ChemRxiv: Work with @Ryan__Rhys, @Henrymossmoss and @pschwllr

Ever wondered if popular synthesis conditions are necessarily better? 🤔 Our latest study explores just that! Using #BayesianOptimization and #MachineLearning, we revisited a popular protocol for growing gold nanorods and uncovered a mix of expected and unexpected findings.

📣Deal of the Day📣 June 7 45% off TODAY ONLY! Bayesian Optimization in Action & selected titles: @the_subtrahend #ML You'll get in-depth insights into how #Bayesianoptimization works & learn how to implement it with cutting-edge #Python libraries.

🚀 Honored to host Bojana from @SchwallerGroup at GreenDynamics this week for our GD AI Seminar Series! She gave an inspiring talk on reframing Large Language Models as Bayesian optimizers for chemical discovery. 👏 Huge thanks to Bo #AI #LLM #BayesianOptimization #ChemistryAI

Myself and Yoshua Bengio are hiring a postdoctoral researcher @Mila_Quebec! For this call, we are prioritizing candidates with experience in reinforcement learning, scientific discovery, or high-impact applications of ML. Apply here (

@Mila_Quebec We are looking for someone with skills in the areas of #Reinforcementlearning #ML4science #Bayesianoptimization #Foundationalmodels for #decisionmaking #RealworldML

Excited to see our few shot #BayesianOptimization for #DrugDiscovery algorithm ProfBO is being featured in our co-author Prof. @KChoNYC's KeyNote Talk at @NeurIPSConf-2025! ArXiv:

#Research "Bayesian Optimization for Ternary Complex Prediction (BOTCP)" By Rao et al, Available on @AILSCI! 🔗Find out more here #AI #BayesianOptimization #ActiveLearning #TernaryComplex #Prediction #ProteinDegradation #cheminformatics #compchem

Curious about using #BayesianOptimization to calibrate Multi-agent Systems? Check out our paper “Parallel Bayesian Optimization of Agent-based Transportation Simulation” arXiv: Code: Wiki:

Chemical Science Substrate specific closed-loop optimization of carbohydrate protective group chemistry using Bayesian optimization and transfer learning @ChemicalScience #Chemistry #carbohydrate #BayesianOptimization

A great summary of the concepts behind #BayesianOptimization from @koehrsen_will, for those ready to move on from random, manual, or grid search:

🖥️ Watch 🖥️ Bayesian Optimization in Action - First Chapter Summary: A sneak peek at the book by Quan Nguyen 📖 Bayesian Optimization in Action 📖 @the_subtrahend #BayesianOptimization #ML SAVE 40% on this book with code: watchnguyen40