mlsanityData to 14 Oct 2026

Mitigating over-exploration in latent space optimization using LES

arXiv 2406.09657 ↗First posted 14 Jun 2024cs.LG stat.MLcited by 1

Not on the map. Why?

Abstract (arXiv)

We develop Latent Exploration Score (LES) to mitigate over-exploration in Latent Space Optimization (LSO), a popular method for solving black-box discrete optimization problems. LSO utilizes continuous optimization within the latent space of a Variational Autoencoder (VAE) and is known to be susceptible to over-exploration, which manifests in unrealistic solutions that reduce its practicality. LES leverages the trained decoder's approximation of the data distribution, and can be employed with any VAE decoder - including pretrained ones - without additional training, architectural changes or access to the training data. Our evaluation across five LSO benchmark tasks and twenty-two VAE models demonstrates that LES always enhances the quality of the solutions while maintaining high objective values, leading to improvements over existing solutions in most cases. We believe that new avenues to LSO will be opened by LES' ability to identify out of distribution areas, differentiability, and computational tractability. Open source code for LES is available at https://github.com/OmerRonen/les.

Key facts. Cited by 1 paper in the map (data through 14 Oct 2026). Builds on 19 of its 30 references that are in the map. First posted on arXiv 14 Jun 2024.

Builds on

19 of 30 references.

References · 19

  1. 2014Adam: A Method for Stochastic Optimizationcited by 37,240
  2. 2016Automatic chemical design using a data-driven continuous representation of moleculescited by 765
  3. 2018Junction Tree Variational Autoencoder for Molecular Graph Generationcited by 652
  4. 2019Scalable Global Optimization via Local Bayesian Optimizationcited by 374
  5. 2022DiffDock: Diffusion Steps, Twists, and Turns for Molecular Dockingcited by 313
  6. 2018GuacaMol: Benchmarking Models for De Novo Molecular Designcited by 297
  7. 2021GFlowNet Foundationscited by 290
  8. 2017Grammar Variational Autoencodercited by 285
  9. 2022Sample Efficiency Matters: A Benchmark for Practical Molecular Optimizationcited by 155
  10. 2023Unexpected Improvements to Expected Improvement for Bayesian Optimizationcited by 149
  11. 2020Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retrainingcited by 123
  12. 2022Equivariant 3D-Conditional Diffusion Models for Molecular Linker Designcited by 122
7 more
  1. 2022Local Latent Space Bayesian Optimization over Structured Inputscited by 79
  2. 2018Mad Max: Affine Spline Insights into Deep Learningcited by 55
  3. 2021Improving black-box optimization in VAE latent space using decoder uncertaintycited by 51
  4. 2021MaGNET: Uniform Sampling from Deep Generative Network Manifolds Without Retrainingcited by 23
  5. 2022Polarity Sampling: Quality and Diversity Control of Pre-Trained Generative Networks via Singular Valuescited by 21
  6. 2023Advancing Bayesian Optimization via Learning Correlated Latent Spacecited by 18
  7. 2021Neural Network Approximation of Refinable Functionscited by 15

Built on by

Cited by year (2026 to 14 Oct)

Citing papers per year: 2026: 1.

1 paper.