# Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes

arXiv: https://arxiv.org/abs/2601.20043 · HTML: https://mlsanity.com/paper/2601.20043/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 42 of its 113 references that are in the map.
- First posted on arXiv 27 Jan 2026.

## Builds on (most cited first, 30 of 42)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Neural Architecture Search with Reinforcement Learning](https://mlsanity.com/paper/1611.01578/) (2016)
- [Automatic chemical design using a data-driven continuous representation of molecules](https://mlsanity.com/paper/1610.02415/) (2016)
- [A Tutorial on Bayesian Optimization](https://mlsanity.com/paper/1807.02811/) (2018)
- [BOHB: Robust and Efficient Hyperparameter Optimization at Scale](https://mlsanity.com/paper/1807.01774/) (2018)
- [Deep Kernel Learning](https://mlsanity.com/paper/1511.02222/) (2015)
- [A Tutorial on Thompson Sampling](https://mlsanity.com/paper/1707.02038/) (2017)
- [Scalable Global Optimization via Local Bayesian Optimization](https://mlsanity.com/paper/1910.01739/) (2019)
- [On Kernelized Multi-armed Bandits](https://mlsanity.com/paper/1704.00445/) (2017)
- [Scalable Bayesian Optimization Using Deep Neural Networks](https://mlsanity.com/paper/1502.05700/) (2015)
- [Max-value Entropy Search for Efficient Bayesian Optimization](https://mlsanity.com/paper/1703.01968/) (2017)
- [Predictive Entropy Search for Efficient Global Optimization of Black-box Functions](https://mlsanity.com/paper/1406.2541/) (2014)
- [Neural Architecture Search with Bayesian Optimisation and Optimal Transport](https://mlsanity.com/paper/1802.07191/) (2018)
- [Bayesian Optimization in a Billion Dimensions via Random Embeddings](https://mlsanity.com/paper/1301.1942/) (2013)
- [BANANAS: Bayesian Optimization with Neural Architectures for Neural Architecture Search](https://mlsanity.com/paper/1910.11858/) (2019)
- [High-Dimensional Bayesian Optimization with Sparse Axis-Aligned Subspaces](https://mlsanity.com/paper/2103.00349/) (2021)
- [High Dimensional Bayesian Optimisation and Bandits via Additive Models](https://mlsanity.com/paper/1503.01673/) (2015)
- [Maximizing acquisition functions for Bayesian optimization](https://mlsanity.com/paper/1805.10196/) (2018)
- [Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders](https://mlsanity.com/paper/2203.12742/) (2022)
- [Stochastic Variational Deep Kernel Learning](https://mlsanity.com/paper/1611.00336/) (2016)
- [Re-Examining Linear Embeddings for High-Dimensional Bayesian Optimization](https://mlsanity.com/paper/2001.11659/) (2020)
- [Vanilla Bayesian Optimization Performs Great in High Dimensions](https://mlsanity.com/paper/2402.02229/) (2024)
- [Multi-Information Source Optimization](https://mlsanity.com/paper/1603.00389/) (2016)
- [Scalable Constrained Bayesian Optimization](https://mlsanity.com/paper/2002.08526/) (2020)
- [HEBO Pushing The Limits of Sample-Efficient Hyperparameter Optimisation](https://mlsanity.com/paper/2012.03826/) (2020)
- [Combinatorial Bayesian Optimization using the Graph Cartesian Product](https://mlsanity.com/paper/1902.00448/) (2019)
- [Lower Bounds on Regret for Noisy Gaussian Process Bandit Optimization](https://mlsanity.com/paper/1706.00090/) (2017)
- [ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations](https://mlsanity.com/paper/1908.01425/) (2019)
- [The Parallel Knowledge Gradient Method for Batch Bayesian Optimization](https://mlsanity.com/paper/1606.04414/) (2016)
- [Input Warping for Bayesian Optimization of Non-stationary Functions](https://mlsanity.com/paper/1402.0929/) (2014)

## Abstract (arXiv)

Standard Bayesian Optimization (BO) assumes uniform smoothness across the search space an assumption violated in multi-regime problems such as molecular conformation search through distinct energy basins or drug discovery across heterogeneous molecular scaffolds. A single GP either oversmooths sharp transitions or hallucinates noise in smooth regions, yielding miscalibrated uncertainty. We propose RAMBO, a Dirichlet Process Mixture of Gaussian Processes that automatically discovers latent regimes during optimization, each modeled by an independent GP with locally-optimized hyperparameters. We derive collapsed Gibbs sampling that analytically marginalizes latent functions for efficient inference, and introduce adaptive concentration parameter scheduling for coarse-to-fine regime discovery. Our acquisition functions decompose uncertainty into intra-regime and inter-regime components. Experiments on synthetic benchmarks and real-world applications, including molecular conformer optimization, virtual screening for drug discovery, and fusion reactor design, demonstrate consistent improvements over state-of-the-art baselines on multi-regime objectives.