Search Results for "computational chemistry software"
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Showing 8 open source projects for "computational chemistry software"
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations,... -
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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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fvcore
Collection of common code shared among different research projects
fvcore is a lightweight utility library that factors out common performance-minded components used across Facebook/Meta computer-vision codebases. It provides numerics and loss layers (e.g., focal loss, smooth-L1, IoU/GIoU) implemented for speed and clarity, along with initialization helpers and normalization layers for building PyTorch models. Its common modules include timers, logging, checkpoints, registry patterns, and configuration helpers that reduce boilerplate in research code. A... -
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SVoice (Speech Voice Separation)
We provide a PyTorch implementation of the paper Voice Separation
SVoice is a PyTorch-based implementation of Facebook Research’s study on speaker voice separation as described in the paper “Voice Separation with an Unknown Number of Multiple Speakers.” This project presents a deep learning framework capable of separating mixed audio sequences where several people speak simultaneously, without prior knowledge of how many speakers are present. The model employs gated neural networks with recurrent processing blocks that disentangle voices over multiple... -
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TensorNetwork
A library for easy and efficient manipulation of tensor networks
TensorNetwork is a high-level library for building and contracting tensor networks—graphical factorizations of large tensors that underpin many algorithms in physics and machine learning. It abstracts networks as nodes and edges, then compiles efficient contraction orders across multiple numeric backends so users can focus on model structure rather than index bookkeeping. Common network families (MPS/TT, PEPS, MERA, tree networks) are expressed with concise APIs that encourage... -
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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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Sparse Attention
"Generating Long Sequences with Sparse Transformers" examples
Sparse Attention is OpenAI’s code release for the Sparse Transformer model, introduced in the paper Generating Long Sequences with Sparse Transformers. It explores how modifying the self-attention mechanism with sparse patterns can reduce the quadratic scaling of standard transformers, making it possible to model much longer sequences efficiently. The repository provides implementations of sparse attention layers, training code, and evaluation scripts for benchmark datasets. It highlights... -
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Zhao
A compilation of "The Princely Party Relationship Network"
zhao is a repository that consolidates research, data, and insights related to Zhao, which is likely an individual’s research collection, notes, or curated resources on deep learning, AI, or computational topics (name and content context suggest specialized study). The project may include code examples, experiment results, references to academic papers, mathematical notes, and supporting scripts to explore specific ML methods, benchmarks, or theoretical findings. Because it aggregates content associated with Zhao, the repository functions as a personal or shared knowledge base for readers who want insight into a body of research rather than a traditional software library. ...
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