相关论文: ChemicalX: A Deep Learning Library for Drug Pair S…

Deep Learning (DL) libraries (e.g., PyTorch) are popular in AI development. These libraries are complex and contain bugs. Researchers have proposed various bug-finding techniques for such libraries. Yet, there is much room for improvement.…

We release a new Bayesian neural network library for PyTorch for large-scale deep networks. Our library implements mainstream approximate Bayesian inference algorithms: variational inference, MC-dropout, stochastic-gradient MCMC, and…

Large language models have high compute, latency, and memory requirements. While specialized accelerators such as GPUs and TPUs typically run these workloads, CPUs are more widely available and consume less energy. Accelerating LLMs with…

Signature-based methods have recently gained significant traction in machine learning for sequential data. In particular, signature kernels have emerged as powerful discriminators and training losses for generative models on time-series,…

Deep learning methods have shown strong performance in solving tasks for historical document image analysis. However, despite current libraries and frameworks, programming an experiment or a set of experiments and executing them can be…

Motivated by deep learning regimes with multiple interacting yet distinct model components, we introduce learning diagrams, graphical depictions of training setups that capture parameterized learning as data rather than code. A learning…

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

DiffEqFlux.jl is a library for fusing neural networks and differential equations. In this work we describe differential equations from the viewpoint of data science and discuss the complementary nature between machine learning models and…

We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

DeepInverse is an open-source PyTorch-based library for solving imaging inverse problems. The library covers all crucial steps in image reconstruction from the efficient implementation of forward operators (e.g., optics, MRI, tomography),…

Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…

In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…

Continual learning is the problem of learning from a nonstationary stream of data, a fundamental issue for sustainable and efficient training of deep neural networks over time. Unfortunately, deep learning libraries only provide primitives…

The goal of hyperparameter tuning (or hyperparameter optimization) is to optimize the hyperparameters to improve the performance of the machine or deep learning model. spotPython (``Sequential Parameter Optimization Toolbox in Python'') is…

News recommender systems are devised to alleviate the information overload, attracting more and more researchers' attention in recent years. The lack of a dedicated learner-oriented news recommendation toolkit hinders the advancement of…

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

In recent years, deep neural models have been widely adopted for text matching tasks, such as question answering and information retrieval, showing improved performance as compared with previous methods. In this paper, we introduce the…

Beginning from a basic neural-network architecture, we test the potential benefits offered by a range of advanced techniques for machine learning, in particular deep learning, in the context of a typical classification problem encountered…

Drug repurposing is an effective strategy to identify new uses for existing drugs, providing the quickest possible transition from bench to bedside. Existing methods for drug repurposing that mainly focus on pre-clinical information may…