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

Continuous-depth learning has recently emerged as a novel perspective on deep learning, improving performance in tasks related to dynamical systems and density estimation. Core to these approaches is the neural differential equation, whose…

We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…

Learning continually from non-stationary data streams is a long-standing goal and a challenging problem in machine learning. Recently, we have witnessed a renewed and fast-growing interest in continual learning, especially within the deep…

Deep Equilibrium (DEQ) Models, an emerging class of implicit models that maps inputs to fixed points of neural networks, are of growing interest in the deep learning community. However, training and applying DEQ models is currently done in…

The article presents the torchosr package - a Python package compatible with PyTorch library - offering tools and methods dedicated to Open Set Recognition in Deep Neural Networks. The package offers two state-of-the-art methods in the…

We introduce torchbearer, a model fitting library for pytorch aimed at researchers working on deep learning or differentiable programming. The torchbearer library provides a high level metric and callback API that can be used for a wide…

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

SchNetPack is a toolbox for the development and application of deep neural networks to the prediction of potential energy surfaces and other quantum-chemical properties of molecules and materials. It contains basic building blocks of…

Physics-informed learning has shown to have a better generalization than learning without physical priors. However, training physics-informed deep neural networks requires some aspect of physical simulations to be written in a…

Automatic differentiation (AD) frameworks such as JAX and PyTorch have enabled gradient-based optimization for a wide range of scientific fields. Yet, many "hard" primitives in these libraries such as thresholding, Boolean logic, discrete…

The discovery of patterns associated with diagnosis, prognosis, and therapy response in digital pathology images often requires intractable labeling of large quantities of histological objects. Here we release an open-source labeling tool,…

Deep learning (DL) has been a revolutionary technique in various domains. To facilitate the model development and deployment, many deep learning frameworks are proposed, among which PyTorch is one of the most popular solutions. The…

PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…

In this work, we present a general purpose deep neural network package for representing energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom neural network model takes both…

We introduce TyXe, a Bayesian neural network library built on top of Pytorch and Pyro. Our leading design principle is to cleanly separate architecture, prior, inference and likelihood specification, allowing for a flexible workflow where…

MixRx uses Large Language Models (LLMs) to classify drug combination interactions as Additive, Synergistic, or Antagonistic, given a multi-drug patient history. We evaluate the performance of 4 models, GPT-2, Mistral Instruct 2.0, and the…

In this paper, we introduce McTorch, a manifold optimization library for deep learning that extends PyTorch. It aims to lower the barrier for users wishing to use manifold constraints in deep learning applications, i.e., when the parameters…

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually…

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

MatchingTools is a Python library for doing symbolic calculations in effective field theory. It provides the tools to construct general models by defining their field content and their interaction Lagrangian. Once a model is given, the…