Related papers: Mitigating over-exploration in latent space optimi…

Bayesian optimization over the latent spaces of deep autoencoder models (DAEs) has recently emerged as a promising new approach for optimizing challenging black-box functions over structured, discrete, hard-to-enumerate search spaces (e.g.,…

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…

Simulation-based optimization of complex systems over discrete decision spaces is a challenging computational problem. Specifically, discrete decision spaces lead to a combinatorial explosion of possible alternatives, making it…

Bayesian Optimisation (BO) is a state-of-the-art global optimisation technique for black-box problems where derivative information is unavailable, and sample efficiency is crucial. However, improving the general scalability of BO has proved…

Robots have been used in all sorts of automation, and yet the design of robots remains mainly a manual task. We seek to provide design tools to automate the design of robots themselves. An important challenge in robot design automation is…

We introduce a method combining variational autoencoders (VAEs) and deep metric learning to perform Bayesian optimisation (BO) over high-dimensional and structured input spaces. By adapting ideas from deep metric learning, we use label…

Bayesian optimization is a powerful method for optimizing black-box functions with limited function evaluations. Recent works have shown that optimization in a latent space through deep generative models such as variational autoencoders…

Optimization in the latent space of variational autoencoders is a promising approach to generate high-dimensional discrete objects that maximize an expensive black-box property (e.g., drug-likeness in molecular generation, function…

Bayesian optimisation (BO) is a standard approach for sample-efficient global optimisation of expensive black-box functions, yet its scalability to high dimensions remains challenging. Here, we investigate nonlinear dimensionality reduction…

Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimensional molecular space to identify molecules with desired…

Variational Auto-Encoder (VAE) has been widely applied as a fundamental generative model in machine learning. For complex samples like imagery objects or scenes, however, VAE suffers from the dimensional dilemma between reconstruction…

Decomposition of the evidence lower bound (ELBO) objective of VAE used for density estimation revealed the deficiency of VAE for representation learning and suggested ways to improve the model. In this paper, we investigate whether we can…

Variational Autoencoders (VAEs) are powerful generative models for learning latent representations. Standard VAEs generate dispersed and unstructured latent spaces by utilizing all dimensions, which limits their interpretability, especially…

Automated Algorithm Selection (AAS) is a popular meta-algorithmic approach and has demonstrated to work well for single-objective optimisation in combination with exploratory landscape features (ELA), i.e., (numerical) descriptive features…

When designing variational autoencoders (VAEs) or other types of latent space models, the dimensionality of the latent space is typically defined upfront. In this process, it is possible that the number of dimensions is under- or…

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into…

Bayesian optimization (BO) is a leading method for optimizing expensive black-box optimization and has been successfully applied across various scenarios. However, BO suffers from the curse of dimensionality, making it challenging to scale…

Recently, large language models (LLMs) have demonstrated remarkable potential as an intelligent agent. However, existing researches mainly focus on enhancing the agent's reasoning or decision-making abilities through well-designed prompt…

We propose DoE2Vec, a variational autoencoder (VAE)-based methodology to learn optimization landscape characteristics for downstream meta-learning tasks, e.g., automated selection of optimization algorithms. Principally, using large…

Latent space optimization (LSO) is a powerful method for designing discrete, high-dimensional biological sequences that maximize expensive black-box functions, such as wet lab experiments. This is accomplished by learning a latent space…