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Optimization drives advances in quantum science and machine learning, yet most generative models aim to mimic data rather than to discover optimal answers to challenging problems. Here we present a variational generative optimization…
Deep generative modeling to stochastically design small molecules is an emerging technology for accelerating drug discovery and development. However, one major issue in molecular generative models is their lower frequency of drug-like…
We investigate the quantum effect on machine learning (ML) models exemplified by the Generative Adversarial Network (GAN), which is a promising deep learning framework. In the general GAN framework the generator maps uniform noise to a fake…
Multi-Agent Reinforcement Learning involves agents that learn together in a shared environment, leading to emergent dynamics sensitive to initial conditions and parameter variations. A Dynamical Systems approach, which studies the evolution…
Quantum generative models offer a promising new direction in machine learning by leveraging quantum circuits to enhance data generation capabilities. In this study, we propose a hybrid quantum-classical image generation framework that…
Quantum annealing has emerged as a promising approach for solving NP-hard optimization problems, leveraging quantum phenomena such as quantum tunneling to navigate complex energy landscapes. However, the extent to which quantum tunneling…
Quantum annealing is typically regarded as a tool for combinatorial optimization, but its coherent dynamics also offer potential for machine learning. We present a model that encodes classical data into an Ising Hamiltonian, evolves it on a…
Several proposals have been recently introduced to implement Quantum Machine Learning (QML) algorithms for the analysis of classical data sets employing variational learning means. There has been, however, a limited amount of work on the…
Quantum generative modeling is a rapidly evolving discipline at the intersection of quantum computing and machine learning. Contemporary quantum machine learning is generally limited to toy examples or heavily restricted datasets with few…
Recent proposals for quantum generative adversarial networks (GANs) suffer from the issue of mode collapse, analogous to classical GANs, wherein the distribution learnt by the GAN fails to capture the high mode complexities of the target…
DNA sequence classification requires not only high predictive accuracy but also the ability to uncover latent site interactions, combinatorial regulation, and epistasis-like higher-order dependencies. Although the standard Transformer…
Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators address this problem by leveraging continuous normalizing flows to…
Quantum annealing is a promising paradigm for building practical quantum computers. Compared to other approaches, quantum annealing technology has been scaled up to a larger number of qubits. On the other hand, deep learning has been…
Current autoencoder-based disentangled representation learning methods achieve disentanglement by penalizing the (aggregate) posterior to encourage statistical independence of the latent factors. This approach introduces a trade-off between…
Here we propose a novel model family with the objective of learning to disentangle the factors of variation in data. Our approach is based on the spike-and-slab restricted Boltzmann machine which we generalize to include higher-order…
Disentangled representation learning finds compact, independent and easy-to-interpret factors of the data. Learning such has been shown to require an inductive bias, which we explicitly encode in a generative model of images. Specifically,…
Focusing on the grand-canonical extension of the ordinary restricted Boltzmann machine, we suggest an energy-based model for feature extraction that uses a layer of hidden units with varying size. By an appropriate choice of the chemical…
Conventional methods of estimating latent behaviour generally use attitudinal questions which are subjective and these survey questions may not always be available. We hypothesize that an alternative approach can be used for latent variable…
Efficient sampling of unnormalized probability densities such as the Boltzmann distribution of molecular systems is a longstanding challenge. Next to conventional approaches like molecular dynamics or Markov chain Monte Carlo, variational…
This paper studies the fundamental problem of multi-layer generator models in learning hierarchical representations. The multi-layer generator model that consists of multiple layers of latent variables organized in a top-down architecture…