论文标题
ATOM3D:三维分子的任务
ATOM3D: Tasks On Molecules in Three Dimensions
论文作者
论文摘要
在三维分子结构上运行的计算方法具有解决生物学和化学中重要问题的潜力。特别是,深层神经网络引起了人们的关注,但是由于缺乏系统的性能基准或用于与分子数据相互作用的统一工具包,它们在生物分子结构域中的广泛采用受到限制。为了解决这个问题,我们提出了Atom3D,这是跨越几个关键生物分子类别的新颖和现有基准数据集的集合。我们为每个任务实施了几类三维分子学习方法,并表明它们基于一维表示,相对于方法始终如一地提高性能。事实证明,特定的体系结构选择对于性能至关重要,三维卷积网络在涉及复杂几何形状的任务中出色,图形网络在需要详细位置信息的系统上表现良好,而最近开发的均等网络表现出巨大的希望。我们的结果表明,许多分子问题将从三维分子学习中获得,并且在许多任务中都有可能改善尚未被置换的。为了降低进入障碍并促进该领域的进一步发展,我们还提供了一套全面的工具,用于在我们的开源Atom3d Python软件包中使用数据集处理,模型培训和评估。所有数据集均可从https://www.atom3d.ai下载。
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .