The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
Repository Index
47,133 repositories indexed
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UCE is a zero-shot foundation model for single-cell gene expression data
Produce a sharp image of a planetary system object (moon, sun, planets) from many seeing-affected frames according to the "lucky imaging" technique.
pyMOR - Model Order Reduction with Python
- python
- model-reduction
- model-order-reduction
- control-systems
A performance oriented 2D/3D math package for Go
Collection of self-contained header-only libraries for C++17
Supernodal sparse direct solver. https://portal.nersc.gov/project/sparse/superlu/
Image restoration for fluorescence microscopy
One open-source modeler for structures, heat and fluids, built from scratch in pure Rust: parametric part in, verified results out. Automatic all-hex and tet meshing, our own nonlinear implicit and explicit FEA, heat transfer and lattice Boltzmann CFD — every result checked against theory. For engineers and AI agents alike. Free, forever.
- cae
- cfd
- computational-mechanics
- explicit-dynamics
The universe in numbers. Free, open-source calculators for everything countable.
Genetic Algorithm for solving optimization of trading strategies using Gekko
The TiGL Geometry Library to process aircraft geometries in pre-design.
- opencascade
- aircraft
- c-plus-plus
- geometry
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
Ark -- Archetype-based Entity Component System (ECS) for Go.
- ecs
- entity-component-system
- go
- golang
A generic interface for the environmental perception of automated driving functions in virtual scenarios.
- asam
- osi
- open-simulation-interface
- simulation
OpenAeroStruct is a lightweight tool that performs aerostructural optimization using OpenMDAO.
- openmdao
- optimization
- aerodynamics
- open-source
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
Descriptor computation(chemistry) and (optional) storage for machine learning
Solve automatic numerical differentiation problems in one or more variables.
Voronoi / Delaunay tessellations on the sphere
- voronoi
- d3js
- d3
- geospatial
Fundamentals 5 Code Library for FreePascal and Delphi
Kaapana is an open source toolkit for state of the art platform provisioning in the field of medical data analysis. The applications comprise AI-based workflows and federated learning scenarios with a focus on radiological and radiotherapeutic imaging. The name Kaapana comes from the Hawaiian word kaʻāpana, meaning "distributor" or "part".
- imaging
- ai
- cloud-computing
- medical-imaging