[ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"
☆20Apr 19, 2025Updated last year
Alternatives and similar repositories for MolSpectra
Users that are interested in MolSpectra are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Genarris is a random molecular crystal structure generator.☆31May 26, 2026Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- [NeurIPS 2025🔥:] EVODiff is an inference-time refinement method for diffusion models that improves sampling efficiency and generative f…☆31Feb 2, 2026Updated 4 months ago
- A geometric deep learning model for predicting molecular tensorial properties and selected spectra with high accurately and efficiency☆14Nov 10, 2024Updated last year
- A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.☆31Nov 13, 2025Updated 6 months ago
- 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.
- AI for Chemical Spectra☆18Updated this week
- Mol-Opt: a toolbox for molecular design☆25Apr 15, 2024Updated 2 years ago
- ☆15Mar 6, 2024Updated 2 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- a project to manipulate pdb files☆10Mar 6, 2024Updated 2 years ago
- Official repository of "Multi-level Interaction Modeling for Protein Mutational Effect Prediction"☆11Jun 30, 2024Updated last year
- ☆12Aug 15, 2023Updated 2 years ago
- Diffusion model for transition state prediction☆47Nov 30, 2023Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆145May 29, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Precise reaction atom-to-atom mapping with LocalMapper☆49Jan 27, 2026Updated 4 months ago
- ☆13Jan 12, 2021Updated 5 years ago
- LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry☆53Oct 9, 2025Updated 8 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- ☆11May 25, 2026Updated 2 weeks ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 2 months ago
- COSMOSS is a Coupled OScillator MOdel Spectrum Simulator☆10Jun 20, 2021Updated 4 years ago
- ☆39Jun 4, 2024Updated 2 years ago
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 6 months ago
- 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.
- Local homology search powered by ESM-2 language model, foldseek, hhsuite, and hmmer.☆18Jan 14, 2025Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 2 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 4 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Official code implementation of PremuNet model.☆17Jun 3, 2025Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆65Jul 29, 2025Updated 10 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- ☆66Dec 9, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Yantong XIE's homepage☆36Dec 15, 2022Updated 3 years ago
- Scoring methods for predicting the DDG upon protein mutation☆17Feb 20, 2023Updated 3 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- ☆61Mar 23, 2026Updated 2 months ago
- Benchmark AFLOW Data Sets for Machine Learning doi.org/10.1007/s40192-020-00174-4☆11Aug 29, 2020Updated 5 years ago
- 电动笛子!☆12Jul 13, 2024Updated last year
- ☆31Aug 17, 2022Updated 3 years ago