htang113 / Multi-task-electronicLinks
This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
☆25Updated last year
Alternatives and similar repositories for Multi-task-electronic
Users that are interested in Multi-task-electronic are comparing it to the libraries listed below
Sorting:
- A text-guided diffusion model for crystal structure generation☆71Updated 7 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- ☆50Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated last year
- Official implementation of DeepDFT model☆86Updated 2 years ago
- Flow matching for accelerated simulation of atomic transport☆54Updated 2 months ago
- MACE-OFF23 models☆58Updated 11 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 8 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- ☆30Updated 2 years ago
- Object-oriented refactoring of the YARP package☆25Updated last month
- ☆54Updated 3 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆58Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆32Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- Shared repo for trajectory analysis and infrastructure development☆23Updated last year
- MLP training for molecular systems☆55Updated 3 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- The architector python package - for 3D metal complex design. C22085☆76Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated last month
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 9 months ago
- ☆24Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆70Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- train and use graph-based ML models of potential energy surfaces☆117Updated 3 weeks ago