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

In this paper, we introduce MCTensor, a library based on PyTorch for providing general-purpose and high-precision arithmetic for DL training. MCTensor is used in the same way as PyTorch Tensor: we implement multiple basic, matrix-level…

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models…

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines…

The constant introduction of standardized benchmarks in the literature has helped accelerating the recent advances in meta-learning research. They offer a way to get a fair comparison between different algorithms, and the wide range of…

Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…

While knowledge distillation (transfer) has been attracting attentions from the research community, the recent development in the fields has heightened the need for reproducible studies and highly generalized frameworks to lower barriers to…

In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

Deep learning-based molecular generation models have shown great potential in efficiently exploring vast chemical spaces by generating potential drug candidates with desired properties. However, these models often produce chemically invalid…

We present Kaolin, a PyTorch library aiming to accelerate 3D deep learning research. Kaolin provides efficient implementations of differentiable 3D modules for use in deep learning systems. With functionality to load and preprocess several…

We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…

We introduce PyText - a deep learning based NLP modeling framework built on PyTorch. PyText addresses the often-conflicting requirements of enabling rapid experimentation and of serving models at scale. It achieves this by providing simple…

Solving complex computer vision tasks by deep learning techniques relies on large amounts of (supervised) image data, typically unavailable in industrial environments. The lack of training data starts to impede the successful transfer of…

Low-precision training reduces computational cost and produces efficient models. Recent research in developing new low-precision training algorithms often relies on simulation to empirically evaluate the statistical effects of quantization…

We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…

We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it…

Imposing explicit constraints is relatively new but increasingly pressing in deep learning, stimulated by, e.g., trustworthy AI that performs robust optimization over complicated perturbation sets and scientific applications that need to…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

This paper presents Deepchecks, a Python library for comprehensively validating machine learning models and data. Our goal is to provide an easy-to-use library comprising of many checks related to various types of issues, such as model…