相关论文: LiteGEM: Lite Geometry Enhanced Molecular Represen…

Deep learning has achieved remarkable success in image recognition, yet their inherent opacity poses challenges for deployment in critical domains. Concept-based interpretations aim to address this by explaining model reasoning through…

Leveraging Large Language Models (LLMs) for Knowledge Graph Completion (KGC) is promising but hindered by a fundamental granularity mismatch. LLMs operate on fragmented token sequences, whereas entities are the fundamental units in…

With hundreds of thousands of language models available on Huggingface today, efficiently evaluating and utilizing these models across various downstream, tasks has become increasingly critical. Many existing methods repeatedly learn…

Peak breaking Matrix Multiplication is a promising technique to improve the performance of DL, especially in LLM training and inference. We present FalconGEMM, a cross-platform framework that automates the deployment, optimization, and…

Ensemble learning is a classical learning method utilizing a group of weak learners to form a strong learner, which aims to increase the accuracy of the model. Recently, brain-inspired hyperdimensional computing (HDC) becomes an emerging…

Spatial prediction of reservoir parameters, especially permeability, is crucial for oil and gas exploration and development. However, the wide range and high variability of permeability prevent existing methods from providing reliable…

Developing efficient numerical algorithms for the solution of high dimensional random Partial Differential Equations (PDEs) has been a challenging task due to the well-known curse of dimensionality. We present a new solution framework for…

Hidden Markov Models (HMM) model a sequence of observations that are dependent on a hidden (or latent) state that follow a Markov chain. These models are widely used in diverse fields including ecology, speech recognition, and…

Learning with large-scale datasets and information-critical applications, such as in High Energy Physics (HEP), demands highly complex, large-scale models that are both robust and accurate. To tackle this issue and cater to the learning…

We introduce two quantum algorithms for solving structured prediction problems. We first show that a stochastic gradient descent that uses the quantum minimum finding algorithm and takes its probabilistic failure into account solves the…

Machine learning models are increasingly used to predict material properties and accelerate atomistic simulations, but the reliability of their predictions depends on the representativeness of the training data. We present a scalable,…

Recent techniques on implicit geometry representation learning and neural rendering have shown promising results for 3D clothed human reconstruction from sparse video inputs. However, it is still challenging to reconstruct detailed surface…

Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…

We introduce a compact, physics-driven event representation, RMM-C46, designed to compress the high-dimensional rapidity mass matrix (RMM) into a low-dimensional, interpretable feature set suitable for physics-informed machine learning (ML)…

Quantum machine learning methods often rely on fixed, hand-crafted quantum encodings that may not capture optimal features for downstream tasks. In this work, we study the power of quantum autoencoders in learning data-driven quantum…

Ultrafast diffraction imaging is a powerful tool to retrieve the geometric structure of gas-phase molecules with combined picometre spatial and attosecond temporal resolution. However, structural retrieval becomes progressively difficult…

Background: The masses of about 2500 nuclei have been measured experimentally, however more than 7000 isotopes are predicted to exist in the nuclear landscape from H (Z=1) to Og (Z=118) based on various theoretical calculations. Exploring…

Modeling stiff partial differential equations (PDEs) with sharp gradients remains a significant challenge for scientific machine learning. While Physics-Informed Neural Networks (PINNs) struggle with spectral bias and slow training times,…

The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple computed molecular properties of 133,885…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…