Related papers: Unleashing LLMs in Bayesian Optimization: Preferen…
How can Large Language Models (LLMs) be aligned with human intentions and values? A typical solution is to gather human preference on model outputs and finetune the LLMs accordingly while ensuring that updates do not deviate too far from a…
Recent advanced large language models (LLMs) have showcased their emergent capability of in-context learning, facilitating intelligent decision-making through natural language prompts without retraining. This new machine learning paradigm…
Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO). However, most existing HPO methods only incorporate expert knowledge during initialization, limiting practitioners' ability to influence the…
Bayesian optimization (BO) is a popular approach for optimizing expensive-to-evaluate black-box objective functions. An important challenge in BO is its application to high-dimensional search spaces due in large part to the curse of…
Bayesian optimization (BO) is one of the most effective methods for closed-loop experimental design and black-box optimization. However, a key limitation of BO is that it is an inherently sequential algorithm (one experiment is proposed per…
Multimodal Large Language Models (MLLMs) excel in generating responses based on visual inputs. However, they often suffer from a bias towards generating responses similar to their pretraining corpus, overshadowing the importance of visual…
Latent Bayesian optimization (LBO) approaches have successfully adopted Bayesian optimization over a continuous latent space by employing an encoder-decoder architecture to address the challenge of optimization in a high dimensional or…
Autonomous Experimentation Platforms (AEPs) are advanced manufacturing platforms that, under intelligent control, can sequentially search the material design space (MDS) and identify parameters with the desired properties. At the heart of…
Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying functional relationships are complex or unknown, and the cost…
Latent Space Bayesian Optimization (LSBO) combines generative models, typically Variational Autoencoders (VAE), with Bayesian Optimization (BO) to generate de-novo objects of interest. However, LSBO faces challenges due to the mismatch…
Incorporating user preferences into multi-objective Bayesian optimization (MOBO) allows for personalization of the optimization procedure. Preferences are often abstracted in the form of an unknown utility function, estimated through…
Bayesian Optimization (BO) is a well-established method for addressing black-box optimization problems. In many real-world scenarios, optimization often involves multiple functions, emphasizing the importance of leveraging data and learned…
Designing functional transition metal complexes (TMCs) faces challenges due to the vast search space of metals and ligands, requiring efficient optimization strategies. Traditional genetic algorithms (GAs) are commonly used, employing…
Preferential Bayesian optimization (PBO) is a variant of Bayesian optimization that observes relative preferences (e.g., pairwise comparisons) instead of direct objective values, making it especially suitable for human-in-the-loop…
Large language models (LLMs) have shown great potential in natural language processing tasks, but their application to machine translation (MT) remains challenging due to pretraining on English-centric data and the complexity of…
This paper introduces a modular framework for Mixed-variable and Combinatorial Bayesian Optimization (MCBO) to address the lack of systematic benchmarking and standardized evaluation in the field. Current MCBO papers often introduce…
Bayesian optimization (BO) is a popular approach to optimize expensive-to-evaluate black-box functions. A significant challenge in BO is to scale to high-dimensional parameter spaces while retaining sample efficiency. A solution considered…
We study the problem of preferential Bayesian optimization (BO), where we aim to optimize a black-box function with only preference feedback over a pair of candidate solutions. Inspired by the likelihood ratio idea, we construct a…
Although large language models (LLMs) have shown promise in biomolecule optimization problems, they incur heavy computational costs and struggle to satisfy precise constraints. On the other hand, specialized solvers like LaMBO-2 offer…
While Bayesian Optimization (BO) is a very popular method for optimizing expensive black-box functions, it fails to leverage the experience of domain experts. This causes BO to waste function evaluations on bad design choices (e.g., machine…