Related papers: MolQAE: Quantum Autoencoder for Molecular Represen…

Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…

Masked autoencoder (MAE) is a promising self-supervised pre-training technique that can improve the representation learning of a neural network without human intervention. However, applying MAE directly to volumetric medical images poses…

In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of…

Simulating molecular systems on quantum processors has the potential to surpass classical methods in computational resource efficiency. The limited qubit connectivity, small processor size, and short coherence times of near-term quantum…

Masked Autoencoders (MAEs) have emerged as a dominant strategy for self-supervised representation learning in natural images, where models are pre-trained to reconstruct masked patches with a pixel-wise mean squared error (MSE) between…

Masked image modeling (MIM) has achieved promising results on various vision tasks. However, the limited discriminability of learned representation manifests there is still plenty to go for making a stronger vision learner. Towards this…

Quantum physics experiments produce interesting phenomena such as interference or entanglement, which are core properties of numerous future quantum technologies. The complex relationship between the setup structure of a quantum experiment…

We present the Material Masked Autoencoder (MMAE), a self-supervised Vision Transformer pretrained on a large corpus of short-fiber composite images via masked image reconstruction. The pretrained MMAE learns latent representations that…

The development of quantum-classical hybrid (QCH) algorithms is critical to achieve state-of-the-art computational models. A QCH variational autoencoder (QVAE) was introduced in Ref. [1] by some of the authors of this paper. QVAE consists…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…

Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…

Extracting compact, physically interpretable representations from high-dimensional scientific data is a persistent challenge due to the complex, nonlinear structures inherent in physical systems. We propose a Gaussian Mixture Variational…

In this paper, we propose a novel framework for multimodal contrastive learning utilizing a quantum encoder to integrate EEG (electroencephalogram) and image data. This groundbreaking attempt explores the integration of quantum encoders…

We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis…

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential…

This paper explores Masked Autoencoders (MAE) with Gaussian Splatting. While reconstructive self-supervised learning frameworks such as MAE learns good semantic abstractions, it is not trained for explicit spatial awareness. Our approach,…

This paper shows that masked autoencoders (MAE) are scalable self-supervised learners for computer vision. Our MAE approach is simple: we mask random patches of the input image and reconstruct the missing pixels. It is based on two core…

Quantum embedding is a fundamental prerequisite for applying quantum machine learning techniques to classical data, and has substantial impacts on performance outcomes. In this study, we present Neural Quantum Embedding (NQE), a method that…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…