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fairchem-esen Public
Forked from facebookresearch/fairchemFAIR Chemistry's library of machine learning methods for chemistry
Python Other UpdatedDec 19, 2025 -
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adjoint_samplers Public
Forked from facebookresearch/adjoint_samplerscode for adjoint-based diffusion samplers
Python Other UpdatedDec 15, 2025 -
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tkrpy Public
Python bindings for TINKER (CPU) providing clean APIs for single-point energy, forces, and Hessian calculations
Python UpdatedDec 12, 2025 -
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gad-ff Public
Molecular Hessians Without Derivatives
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adjoint_sampling_lj Public
Forked from facebookresearch/adjoint_samplingcode for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching" with Lennard-Jones
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ReactBench Public
Forked from deepprinciple/ReactBenchSource codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"
Python Other UpdatedSep 30, 2025 -
hip-mace Public
Forked from ACEsuit/maceMACE as a Hessian Interatomic Potential
Python Other UpdatedSep 26, 2025 -
pysisyphus Public
Forked from deepprinciple/pysisyphusPython suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Python GNU General Public License v3.0 UpdatedSep 21, 2025 -
pyGSM Public
Forked from deepprinciple/pyGSMThermal and photochemical reaction path optimization and discovery
Python MIT License UpdatedSep 18, 2025 -
meta-sampler Public
Sampler that learns to generate transition points
Jupyter Notebook MIT License UpdatedMay 15, 2025 -
bayesopt-capex Public
Finding catalysts for solid-liquid (electro)-catalysis using Bayesian Optimization
Python UpdatedMay 12, 2025 -
vectorizable-e3nn Public
Forked from e3nn/e3nnE3NN that works with torch.vmap and torch.func.grad/hessian
Python Other UpdatedMar 25, 2025 -
dequiformer_v2 Public
Forked from atomicarchitects/equiformer_v2Deep Equilibrium EquiformerV2
Python MIT License UpdatedDec 19, 2024 -
sfm Public
Flow Matching beyond Gaussian distributions for faster training and inference
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mseffect Public
Accelerate scientific discovery with MS/MS spectra prediction. High-resolution, interpretable, trained on large scale unlabeled spectra data.
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sps Public
Forked from IssamLaradji/spsOfficial code for the Stochastic Polyak step-size optimizer
Python UpdatedJun 20, 2024 -
diffusion-planning Public
Planning in large domains with continuous diffusion and discrete planners - Andreas Burger, Jack Sun, Yifan Ruan
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neural-logic-machines Public
Forked from google/neural-logic-machinesNeural Logic Machine (NLM) - 2024 compatible
Python Apache License 2.0 UpdatedMar 5, 2024 -
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nn-playground Public
Learning by coding - CNNs, LSTMs, Transfomers, VAEs, GANs, ...
Jupyter Notebook UpdatedOct 7, 2023 -
q-spin-boson Public
Simulating a Spin-Boson Model in an Markovian Environment on Quantum Computers.
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eigenvalues Public
Eigenvectors and eigenvalues using Tensor Network DMRG
Jupyter Notebook UpdatedOct 7, 2023 -
course-work Public
Test solutions and certificates - online courses from Coursera and LinkedIn
Jupyter Notebook UpdatedApr 19, 2023 -
adanalyze Public
Part of my Bachelor Thesis "Analyse adjazenter Flusslinien im simulierten Supraleiter" (2020)
C++ UpdatedApr 22, 2020
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