Deep neural networks for density functional theory Hamiltonian.

Support Tools for Machine Learning VIVIDLY

A GUI interface for BoFire

COIN-OR Interior Point Optimizer IPOPT

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Experimental design and (multi-objective) bayesian optimization.

Bayesian Optimization and Design of Experiments

The 'dwsimopt' is a Python library that automates DWSIM simulations for process optimization.

[NeurIPS 2020] Differentiable Augmentation for Data-Efficient GAN Training

RadonPy is a Python library to automate physical property calculations for polymer informatics.

[IJCAI'22] Official code: Art Creation With Multi-Conditional StyleGANs

MatDeepLearn, package for graph neural networks in materials chemistry

Code of Feature Completion for Occluded Person Re-Identification (TPAMI 2021).

Python implementation of the IOU Tracker

run YOLO (object detection model) on various frameworks

Dataset of the paper "Cross-View Tracking for Multi-Human 3D Pose Estimation at over 100 FPS"

utilities for calculating bond dissociation energies

Vowpal Wabbit is a machine learning system which pushes the frontier of machine learning with techniques such as online, hashing, allreduce, reductions, learning2search, active, and interactive lea…

molSimplify code

A deep learning solvation model

solve simple circle packing problem with demo drawed with opencv. [NP, combinatorial optimization, metaheuristic, tabu search, local search, visualization, opencv]

Simple app to pack small circles into a larger circle

benchmark solutions for selected packing problems: circle, rectangle, cube, cuboid, polygon packings

orbitmap (kdd2019)

Playground of Metric Learning with MNIST @pytorch. We provide ArcFace, CosFace, SphereFace, CircleLoss and visualization.