Related papers: Cryo-RALib -- a modular library for accelerating a…

Cryo-electron microscopy (Cryo-EM) enables high-resolution imaging of biomolecules, but structural heterogeneity remains a major challenge in 3D reconstruction. Traditional methods assume a discrete set of conformations, limiting their…

Protein structure prediction models are now capable of generating accurate 3D structural hypotheses from sequence alone. However, they routinely fail to capture the conformational diversity of dynamic biomolecular complexes, often requiring…

A new algorithm, "HiER-leap", is derived which improves on the computational properties of the ER-leap algorithm for exact accelerated simulation of stochastic chemical kinetics. Unlike ER-leap, HiER-leap utilizes a hierarchical or…

Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to…

Rheumatoid arthritis (RA) is an autoimmune condition caused when patients' immune system mistakenly targets their own tissue. Machine learning (ML) has the potential to identify patterns in patient electronic health records (EHR) to…

The deployment of vision-language models (VLMs) in dermatology is hindered by the trilemma of high computational costs, extreme data scarcity, and the black-box nature of deep learning. To address these challenges, we present SkinCLIP-VL, a…

Multimodal representation learning has attracted increasing attention in AI, driven by the strong performance of large, pretrained multimodal foundation models such as Qwen, LLaVA, and CLIP. These models deliver impressive performance on a…

In recent years, an abundance of new molecular structures have been elucidated using cryo-electron microscopy (cryo-EM), largely due to advances in hardware technology and data processing techniques. Owing to these new exciting…

Calcium imaging is an essential tool to study the activity of neuronal populations. However, the high level of background fluorescence in images hinders the accurate identification of neurons and the extraction of neuronal activities. While…

Causal representation learning (CRL) aims to learn low-dimensional causal latent variables from high-dimensional observations. While identifiability has been extensively studied for CRL, estimation has been less explored. In this paper, we…

Graph matching, typically formulated as a Quadratic Assignment Problem (QAP), seeks to establish node correspondences between two graphs. To address the NP-hardness of QAP, some existing methods adopt projection-based relaxations that embed…

Retrieval-augmented generation (RAG) extends large language models (LLMs) with external data sources to enhance factual correctness and domain coverage. Modern RAG pipelines rely on large datastores, creating a significant system challenge:…

The performance of Large Language Models (LLMs) is increasingly governed by data efficiency rather than raw scaling volume. However, existing selection methods often decouple global distribution balancing from local instance selection,…

RAPID-LLM is a unified performance modeling framework for large language model (LLM) training and inference on GPU clusters. It couples a DeepFlow-based frontend that generates hardware-aware, operator-level Chakra execution traces from an…

Cryogenic Electron Tomography (CryoET) combined with sub-volume averaging (SVA) is the only imaging modality capable of resolving protein structures inside cells at molecular resolution. Particle picking, the task of localizing and…

We present a versatile GPU-based parallel version of Logistic Regression (LR), aiming to address the increasing demand for faster algorithms in binary classification due to large data sets. Our implementation is a direct translation of the…

Large Language Models (LLMs) deployed on edge devices learn through fine-tuning and updating a certain portion of their parameters. Although such learning methods can be optimized to reduce resource utilization, the overall required…

Principal component analysis (PCA) plays an important role in the analysis of cryo-EM images for various tasks such as classification, denoising, compression, and ab-initio modeling. We introduce a fast method for estimating a compressed…

The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…

Incorporating Machine Learning (ML) into material property prediction has become a crucial step in accelerating materials discovery. A key challenge is the severe lack of training data, as many properties are too complicated to calculate…