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Models and examples built with TensorFlow
A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具，将PDF转换成Markdown和JSON格式。
Transfer learning / domain adaptation / domain generalization / multi-task learning etc. Papers, codes, datasets, applications, tutorials.-迁移学习
Open source code for AlphaFold 2.
Matplotlib styles for scientific plotting
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Graph Attention Networks (https://arxiv.org/abs/1710.10903)
This package contains deep learning models and related scripts for RoseTTAFold
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
PyTorch implementation of multi-task learning architectures, incl. MTI-Net (ECCV2020).
Parameter/topology editor and molecular simulator
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Converts an xyz file to an RDKit mol object
Files used in TMP Chem videos on computational chemistry
MatDeepLearn, package for graph neural networks in materials chemistry
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
A package for atom-typing as well as applying and disseminating forcefields
Describe and apply transformation on molecular structures and topologies
Retrosynthesis prediction for organic molecules with LocalRetro
Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
Fully validating pure-python CP2K input file tools including preprocessing capabilities
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, a…