相关论文: CHA2: CHemistry Aware Convex Hull Autoencoder Towa…

The use of deep learning has grown at an exponential rate, giving rise to numerous specialized hardware and software systems for deep learning. Because the design space of deep learning software stacks and hardware accelerators is diverse…

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…

Deep neural networks can model images with rich latent representations, but they cannot naturally conceptualize structures of object categories in a human-perceptible way. This paper addresses the problem of learning object structures in an…

Enforcing complex (e.g., nonconvex) operational constraints is a critical challenge in real-world learning and control systems. However, existing methods struggle to efficiently enforce general classes of constraints. To address this, we…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

Audio autoencoders learn useful, compressed audio representations, but their non-linear latent spaces prevent intuitive algebraic manipulation such as mixing or scaling. We introduce a simple training methodology to induce linearity in a…

Generative data augmentation with latent diffusion models is a promising strategy for addressing class imbalance in medical imaging, yet current approaches focus on perceptual fidelity and domain-specific autoencoder fine-tuning while…

The gap between our ability to collect interesting data and our ability to analyze these data is growing at an unprecedented rate. Recent algorithmic attempts to fill this gap have employed unsupervised tools to discover structure in data.…

As a ubiquitous aspect of modern information technology, data compression has a wide range of applications. Therefore, a quantum autoencoder which can compress quantum information into a low-dimensional space is fundamentally important to…

Dense retrieval requires high-quality text sequence embeddings to support effective search in the representation space. Autoencoder-based language models are appealing in dense retrieval as they train the encoder to output high-quality…

Anomaly detection in high-energy physics is essential for identifying new physics beyond the Standard Model. Autoencoders provide a signal-agnostic approach but are limited by the topology of their latent space. This work explores…

Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

Low-dimensional embeddings are widely used as visual summaries of high-dimensional data and to enable downstream scientific discoveries. Yet, popular nonlinear dimension reduction methods, such as t-SNE and UMAP, are often selected based on…

We introduce a machine-learning approach for identifying hidden structural features of open quantum dynamics under restricted experimental access. Unlike most existing data-driven methods which focus on detection or prediction of dynamical…

We present a novel deep neural network architecture for unsupervised subspace clustering. This architecture is built upon deep auto-encoders, which non-linearly map the input data into a latent space. Our key idea is to introduce a novel…

Representation learning and \emph{de novo} generation of proteins are pivotal computational biology tasks. Whilst natural language processing (NLP) techniques have proven highly effective for protein sequence modelling, structure modelling…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Using the information theory, this study provides insights into how the construction of latent space of autoencoder (AE) using deep neural network (DNN) training finds a smooth low-dimensional manifold in the stiff dynamical system. Our…

Denoising diffusion models produce high-fidelity image samples by capturing the image distribution in a progressive manner while initializing with a simple distribution and compounding the distribution complexity. Although these models have…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…