Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.
☆14Jul 26, 2023Updated 3 years ago
Alternatives and similar repositories for Denoise-Pretrain-ML-Potential
Users that are interested in Denoise-Pretrain-ML-Potential are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆49Jul 27, 2023Updated 3 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆22Dec 9, 2023Updated 2 years ago
- Teeth Mold Point Cloud Completion Via Data Augmentation and Hybrid RL-GAN (Paper Code)☆13May 23, 2023Updated 3 years ago
- ☆24Mar 25, 2024Updated 2 years ago
- CArbohydrate-Protein Site IdentiFier☆16Aug 22, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆42Sep 11, 2026Updated last month
- ☆19Aug 8, 2024Updated 2 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- ☆14Nov 1, 2023Updated 2 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆64Jul 2, 2026Updated 3 months ago
- Implementation of the algorithm detailed in paper "Evolutionary design of molecules based on deep learning and a genetic algorithm"☆24Dec 15, 2023Updated 2 years ago
- Training neural network potentials☆483Oct 2, 2026Updated 2 weeks ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Official implementation of pre-training via denoising for TorchMD-NET☆100Mar 2, 2023Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆13Updated this week
- Machine Learning tools for Coarse Graining☆34Oct 9, 2026Updated last week
- ☆16Jan 22, 2023Updated 3 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 4 months ago
- This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generat…☆21Jan 21, 2022Updated 4 years ago
- substructure search in large combinatorial spaces using openchemlib☆23Sep 28, 2026Updated 2 weeks ago
- Semiclassical quantum dynamics code☆15Aug 14, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The repository implements the paper "Learning Graph Quantized Tokenizers for Transformers".☆31Apr 2, 2025Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆108Jul 30, 2024Updated 2 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d …☆11Jun 16, 2022Updated 4 years ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆19Jan 8, 2026Updated 9 months ago
- [NeurIPS 2023] The source code of "Equivariant Spatio-Temporal Attentive Graph Networks to Simulate Physical Dynamics"☆28Aug 6, 2024Updated 2 years ago
- Helper function for Markov State Models☆11Jun 25, 2024Updated 2 years ago
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆23Oct 18, 2024Updated 2 years ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆203Jan 30, 2024Updated 2 years ago
- ☆10Jul 27, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- DM-HEOM: Distributed Memory Hierarchical Equations of Motion☆10Jul 16, 2019Updated 7 years ago
- A basic pure pytorch implementation of flash attention☆17Oct 28, 2024Updated last year
- Building more accurate protein structures from backbone torsion angles☆16Mar 21, 2025Updated last year
- Computational tools for light-matter interaction including a whole zoo of nonlinear spectroscopic signals; nonadiabatic molecular dynamic…☆11Dec 6, 2023Updated 2 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- This repo includes the dataset/code of 3D Convolutional Neural Network for material property prediction☆20Aug 15, 2020Updated 6 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 4 years ago