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Starred repositories
AI-powered ab initio biomolecular dynamics simulation
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
gasteigerjo / ocp
Forked from facebookresearch/fairchemhttps://opencatalystproject.org/
Create beautiful diagrams just by typing notation in plain text.
Project to generate novel Ising model spin states using Restricted Boltzmann Machines. Implemented using Python and SciKit-Learn. Coursework for course on Neural Networks. (MSc Computer Science lev…
[ICML 2021] GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training (official implementation)
Python implementation of the DMRG algorithm for the Taipei DMRG Winter School
MAP-Elites Hyper-Heuristic based algorithm for generating schedules for the Resource Constrained Project Scheduling Problem
Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealing
Python module for Simulated Annealing optimization
A wavefunction ansatz based on Recurrent Neural Networks to perform Variational Monte-Carlo Simulations
A variational implementation of classical and quantum annealing using recurrent neural networks for the purpose of solving optimization problems.
This is the code accompanying our ICML 2024 paper "MALIBO: Meta-learning for Likelihood-free Bayesian Optimization".
Official Implementation of "Convergence Properties of Score-Based Models using Graduated Optimisation for Linear Inverse Problems"
ENDOR simulation program for single crystal and disordered samples
1
Updated Feb 25, 2022
Official implementation of Scalable Bilevel Loss Balancing for Multi-Task Learning.
A PyTorch Library for Multi-Task Learning
PyTorch implementation of the GradNorm
Source code for Neural Information Processing Systems (NeurIPS) 2018 paper "Multi-Task Learning as Multi-Objective Optimization"
Pytorch reimplementation for "Gradient Surgery for Multi-Task Learning"
Implementation of some unbalanced loss like focal_loss, dice_loss, DSC Loss, GHM Loss et.al
Package to compare high-dimensional Bayesian Optimization (BO) algorithms by using IOH Profiler. Implementation for the TELO paper experiments.
Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python3 version)
Quantum simulation of Z2 gauge theory and its application in quantum algorithm of graph theory
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Updated Jun 21, 2025