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

Genome sequencing has become a central focus in computational biology. A genome study typically begins with sequencing, which produces millions to billions of short DNA fragments known as reads. Read mapping aligns these reads to a…

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…

Despite outstanding performance in many tasks, language models are notoriously inclined to make factual errors in tasks requiring arithmetic computation. We address this deficiency by creating Calc-X, a collection of datasets that…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

With the increased availability of rich tactile sensors, there is an equally proportional need for open-source and integrated software capable of efficiently and effectively processing raw touch measurements into high-level signals that can…

Context: Differential testing is a useful approach that uses different implementations of the same algorithms and compares the results for software testing. In recent years, this approach was successfully used for test campaigns of deep…

The classification of time-series data is pivotal for streaming data and comes with many challenges. Although the amount of publicly available datasets increases rapidly, deep neural models are only exploited in a few areas. Traditional…

This research focuses on rational pesticide design, using graph machine learning to accelerate the development of safer, eco-friendly agrochemicals, inspired by in silico methods in drug discovery. With an emphasis on ecotoxicology, the…

The cornerstone of computational drug design is the calculation of binding affinity between two biological counterparts, especially a chemical compound, i.e., a ligand, and a protein. Predicting the strength of protein-ligand binding with…

We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…

Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories. However, existing deep learning approaches are unexplainable, like "black box" with few insights, notably limiting…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…

Over the past decade, Artificial Intelligence has significantly advanced, mostly driven by large-scale neural approaches. However, in the chemical process industry, where safety is critical, these methods are often unsuitable due to their…

Bipartite learning is a machine learning task that aims to predict interactions between pairs of instances. It has been applied to various domains, including drug-target interactions, RNA-disease associations, and regulatory network…

PySR is an open-source library for practical symbolic regression, a type of machine learning which aims to discover human-interpretable symbolic models. PySR was developed to democratize and popularize symbolic regression for the sciences,…

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great…

DORAEMON is an open-source PyTorch library that unifies visual object modeling and representation learning across diverse scales. A single YAML-driven workflow covers classification, retrieval and metric learning; more than 1000 pretrained…

Memristive devices have shown great promise to facilitate the acceleration and improve the power efficiency of Deep Learning (DL) systems. Crossbar architectures constructed using these Resistive Random-Access Memory (RRAM) devices can be…

Personalizing combination therapies in oncology requires navigating an immense space of possible drug and dose combinations, a task that remains largely infeasible through exhaustive experimentation. Recent developments in patient-derived…