[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
☆46Jun 14, 2023Updated 3 years ago
Alternatives and similar repositories for MARCEL
Users that are interested in MARCEL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆22Jan 28, 2024Updated 2 years ago
- ☆11Jun 8, 2026Updated last month
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆41Mar 16, 2024Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Oct 20, 2021Updated 4 years 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.
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- Source code for the paper 'Uncovering Neural Scaling Laws in Molecular Representation Learning' (NeurIPS 2023 Datasets and Benchmarks).☆14Dec 2, 2023Updated 2 years ago
- Repository for AAAI 2024 paper "MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts"☆23Apr 20, 2024Updated 2 years ago
- ☆14Mar 2, 2023Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Code for paper: "Removing Biases from Molecular Representations via Information Maximization"☆21Apr 4, 2024Updated 2 years ago
- ☆17Jun 3, 2024Updated 2 years ago
- ☆23Jul 3, 2025Updated last year
- LLM for Drug Editing, ICLR 2024☆162May 28, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Triplet Graph Transformer☆54Sep 17, 2025Updated 10 months ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆73Nov 12, 2025Updated 8 months ago
- 基于SG2300X的视频检索【使用自然语言搜索视频内容，定位到符合描述的具体时间段】☆13Feb 29, 2024Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆195Dec 17, 2024Updated last year
- ChatTTS is a generative speech model for daily dialogue.☆14Oct 21, 2024Updated last year
- ☆13Sep 8, 2021Updated 4 years ago
- Official Code for What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks (In NeurIPS 2023)☆174Jul 26, 2024Updated last year
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years 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.
- ☆12May 12, 2023Updated 3 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆21Jun 7, 2021Updated 5 years ago
- ☆28Jan 11, 2024Updated 2 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 3 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- ☆46Jun 20, 2025Updated last year
- Source Code of IJCAI 2022 paper "Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport"☆23Aug 22, 2022Updated 3 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆66Jun 27, 2024Updated 2 years ago
- ☆28Sep 9, 2025Updated 10 months ago
- AchieveIt项目管理系统（软件实践课设）☆15Nov 7, 2024Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆17Oct 5, 2022Updated 3 years ago
- ☆62Dec 8, 2024Updated last year
- Graph generative pre-trained transformer☆22Jun 3, 2025Updated last year