Related papers: LiteGEM: Lite Geometry Enhanced Molecular Represen…

Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are…

This study presents a semi-nonparametric Latent Class Choice Model (LCCM) with a flexible class membership component. The proposed model formulates the latent classes using mixture models as an alternative approach to the traditional random…

Rare events such as financial crashes, climate extremes, and biological anomalies are notoriously difficult to model due to their scarcity and heavy-tailed distributions. Classical deep generative models often struggle to capture these rare…

Superconducting quantum processor units (QPUs) are incapable of producing massive datasets for quantum error correction (QEC) because of hardware limitations. Thus, QEC decoders heavily depend on synthetic data from qubit error models.…

Efficient and accurate joint representation of a collection of images, that belong to the same class, is a major research challenge for practical image set classification. Existing methods either make prior assumptions about the data…

From medical research to gaming applications, gaze estimation is becoming a valuable tool. While there exists a number of hardware-based solutions, recent deep learning-based approaches, coupled with the availability of large-scale…

Low energy barrier magnet (LBM) technology has recently been proposed as a candidate for accelerating algorithms based on energy minimization and probabilistic graphs because their physical characteristics have a one-to-one mapping onto the…

Large Multimodal Models (LMMs) typically build on ViTs (e.g., CLIP), yet their training with simple random in-batch negatives limits the ability to capture fine-grained visual differences, particularly in geometric scenarios. To address…

Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic…

Semantic segmentation in remote sensing is commonly addressed using classical deep learning architectures such as U-Net, which require a large number of parameters to model complex spatial relationships. Quantum machine learning (QML)…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Molecular representation learning is the first yet vital step in combining deep learning and molecular science. To push the boundaries of molecular representation learning, we present PhysChem, a novel neural architecture that learns…

Transformer-based semantic retrieval is highly effective, yet in many deployments the dominant cost lies in online query encoding rather than corpus indexing. We study the fixed-teacher query-adaptation problem and ask whether repeated…

This paper presents SimMIM, a simple framework for masked image modeling. We simplify recently proposed related approaches without special designs such as block-wise masking and tokenization via discrete VAE or clustering. To study what let…

One of the difficulties in 3D reconstruction of molecules from images in single particle Cryo-Electron Microscopy (Cryo-EM), in addition to high levels of noise and unknown image orientations, is heterogeneity in samples: in many cases, the…

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

To efficiently train large-scale models, low-bit gradient communication compresses full-precision gradients on local GPU nodes into low-precision ones for higher gradient synchronization efficiency among GPU nodes. However, it often…

We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…

Deep learning models typically use single-precision (FP32) floating point data types for representing activations and weights, but a slew of recent research work has shown that computations with reduced-precision data types (FP16, 16-bit…

We present the Universal Latent Homeomorphic Manifold (ULHM), a framework that unifies semantic representations (e.g., human descriptions, diagnostic labels) and observation-driven machine representations (e.g., pixel intensities, sensor…