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

DeepLab2 is a TensorFlow library for deep labeling, aiming to provide a state-of-the-art and easy-to-use TensorFlow codebase for general dense pixel prediction problems in computer vision. DeepLab2 includes all our recently developed…

The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…

A growing number of Machine Learning Frameworks recently made Deep Learning accessible to a wider audience of engineers, scientists, and practitioners, by allowing straightforward use of complex neural network architectures and algorithms.…

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial…

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is…

TorchOptics is an open-source Python library for differentiable Fourier optics simulations, developed using PyTorch to enable GPU-accelerated tensor computations and automatic differentiation. It provides a comprehensive framework for…

The rapid expansion of chemistry literature poses significant challenges for researchers seeking to efficiently access domain-specific knowledge. To support advancements in chemistry-focused natural language processing (NLP), we present…

Although recent scaling up approaches to training deep neural networks have proven to be effective, the computational intensity of large and complex models, as well as the availability of large-scale datasets, require deep learning…

The rapid growth in the size of deep learning models strains the capabilities of traditional dense computation paradigms. Leveraging sparse computation has become increasingly popular for training and deploying large-scale models, but…

Tigerlily is a TigerGraph based system designed to solve the drug interaction prediction task. In this machine learning task, we want to predict whether two drugs have an adverse interaction. Our framework allows us to solve this highly…

Deep neural networks has become the first choice for researchers working on algorithmic aspects of learning-to-rank. Unfortunately, it is not trivial to find the optimal setting of hyper-parameters that achieves the best ranking…

A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property, where design of novel drugs is an important topic in bioinformatics and chemo-informatics. The…

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network…

While machine learning fairness has made significant progress in recent years, most existing solutions focus on tabular data and are poorly suited for vision-based classification tasks, which rely heavily on deep learning. To bridge this…

We present FairX, an open-source Python-based benchmarking tool designed for the comprehensive analysis of models under the umbrella of fairness, utility, and eXplainability (XAI). FairX enables users to train benchmarking bias-mitigation…

With the recent rapid progress in the study of deep generative models (DGMs), there is a need for a framework that can implement them in a simple and generic way. In this research, we focus on two features of DGMs: (1) deep neural networks…

Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python…

We present mechanoChemML, a machine learning software library for computational materials physics. mechanoChemML is designed to function as an interface between platforms that are widely used for machine learning on one hand, and others for…

Sequential social dilemmas pose a significant challenge in the field of multi-agent reinforcement learning (MARL), requiring environments that accurately reflect the tension between individual and collective interests. Previous benchmarks…

Deep learning has enabled major advances in the fields of computer vision, natural language processing, and multimedia among many others. Developing a deep learning system is arduous and complex, as it involves constructing neural network…