Search Results for "computational chemistry software"
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Showing 12 open source projects for "computational chemistry software"
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ChemCrow
Chemcrow
...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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Claude Scientific Skills
A set of ready to use Agent Skills for research, science, engineering
Claude Scientific Skills is a large open source collection of ready-to-use scientific capabilities that extend AI coding agents into full research assistants. The project provides more than 170 curated skills covering domains such as genomics, drug discovery, medical imaging, physics, and advanced data analysis. Each skill bundles documentation, examples, and tool integrations so agents can reliably execute complex multi-step scientific workflows. The framework follows the open Agent Skills... -
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AlphaFold 3
AlphaFold 3 inference pipeline
...The system is designed for scientific research applications in structural biology, biochemistry, and bioinformatics, enabling accurate modeling of proteins, ligands, and covalent modifications. Users can perform local predictions via Docker containers, integrating AlphaFold 3’s inference process with provided JSON input configurations. The software includes flexible options for running both data preprocessing and GPU-accelerated inference, allowing users to adapt to available computational resources. -
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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
...All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly. -
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5
Cybergod
A program that can do anything to earn money without human operators
AGI Computer Control is an experimental autonomous software system designed to operate independently and generate income without human intervention. It aims to simulate artificial general intelligence (AGI) by leveraging evolutionary algorithms, deep active inference, and other advanced AI techniques. The project explores the boundaries of machine autonomy and self-directed behavior in computational environments. -
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Loki Mode
Multi-agent autonomous startup system for Claude Code
Loki Mode is a multi-agent autonomous execution system designed to take structured product requirements or specifications and autonomously drive the creation, testing, deployment, and scaling of complex software projects using a large team of specialized AI agents. It orchestrates dozens of agent types across swarms that handle designated roles — such as architecture, coding, QA, deployment, and business workflows — running in parallel to cover both engineering and operational tasks without continuous human intervention. By supporting multiple AI providers (like Claude Code, OpenAI Codex CLI, and Google Gemini CLI), loki-mode dynamically selects and spawns only the needed agents for a given project, optimizing computational resources and task throughput. ... -
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PennyLane
A cross-platform Python library for differentiable programming
A cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network. Built-in automatic differentiation of quantum circuits, using the near-term quantum devices directly. You can combine multiple quantum devices with classical processing arbitrarily! Support for hybrid quantum and classical models, and compatible with existing machine learning libraries. Quantum circuits can be set up to interface with either NumPy,... -
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TensorFlow Quantum
Open-source Python framework for hybrid quantum-classical ml learning
TensorFlow Quantum is an open-source software framework designed for building and training hybrid quantum-classical machine learning models within the TensorFlow ecosystem. The framework enables researchers and developers to represent quantum circuits as data and integrate them directly into machine learning workflows. By combining classical deep learning techniques with quantum algorithms, the platform allows experimentation with quantum machine learning methods that may offer advantages for certain computational tasks. ... -
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PoseidonQ - AI/ML Based QSAR Modeling
ML based QSAR Modelling And Translation of Model to Deployable WebApps
- This Software was made with an intention to make QSAR/QSPR development more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on... -
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gradslam
gradslam is an open source differentiable dense SLAM library
gradslam is an open-source framework providing differentiable building blocks for simultaneous localization and mapping (SLAM) systems. We enable the usage of dense SLAM subsystems from the comfort of PyTorch. The question of “representation” is central in the context of dense simultaneous localization and mapping (SLAM). Newer learning-based approaches have the potential to leverage data or task performance to directly inform the choice of representation. However, learning representations... -
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mwetoolkit
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/
THIS PROJECT MIGRATED TO https://gitlab.com/mwetoolkit/mwetoolkit3/ The Multiword Expressions toolkit aids in the automatic identification and extraction of multiword units in running text. These include idioms (kick the bucket), noun compounds (cable car), phrasal verbs (take off, give up), etc. Even though it focuses on multiword expresisons, the framework is quite complete and can also be useful in any corpus-based study in computational linguistics. The mwetoolkit can be... -
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Platform for parallel computation in the Amazon cloud, including machine learning ensembles written in R for computational biology and other areas of scientific research. Home to MR-Tandem, a hadoop-enabled fork of X!Tandem peptide search engine.
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