# UniIF: Unified Molecule Inverse Folding

arXiv: https://arxiv.org/abs/2405.18968 · HTML: https://mlsanity.com/paper/2405.18968/

## Key facts

- Cited by 9 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 41 references that are in the map.
- First posted on arXiv 29 May 2024.

## Builds on (most cited first, 19 of 19)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Dynamic Graph CNN for Learning on Point Clouds](https://mlsanity.com/paper/1801.07829/) (2018)
- [On the Bottleneck of Graph Neural Networks and its Practical Implications](https://mlsanity.com/paper/2006.05205/) (2020)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [Graph U-Nets](https://mlsanity.com/paper/1905.05178/) (2019)
- [Learning from Protein Structure with Geometric Vector Perceptrons](https://mlsanity.com/paper/2009.01411/) (2020)
- [On Over-Squashing in Message Passing Neural Networks: The Impact of Width, Depth, and Topology](https://mlsanity.com/paper/2302.02941/) (2023)
- [Revisiting Over-smoothing and Over-squashing Using Ollivier-Ricci Curvature](https://mlsanity.com/paper/2211.15779/) (2022)
- [PiFold: Toward effective and efficient protein inverse folding](https://mlsanity.com/paper/2209.12643/) (2022)
- [Structure-informed Language Models Are Protein Designers](https://mlsanity.com/paper/2302.01649/) (2023)
- [On the Trade-off between Over-smoothing and Over-squashing in Deep Graph Neural Networks](https://mlsanity.com/paper/2212.02374/) (2022)
- [Graph Neural Networks are Inherently Good Generalizers: Insights by Bridging GNNs and MLPs](https://mlsanity.com/paper/2212.09034/) (2022)
- [AlphaDesign: A graph protein design method and benchmark on AlphaFoldDB](https://mlsanity.com/paper/2202.01079/) (2022)
- [Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning](https://mlsanity.com/paper/2306.01474/) (2023)
- [De novo protein design using geometric vector field networks](https://mlsanity.com/paper/2310.11802/) (2023)
- [CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning](https://mlsanity.com/paper/2402.13221/) (2024)

## Built on by (most cited first, 9 of 9)

- [UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design](https://mlsanity.com/paper/2503.19300/) (2025)
- [MD-LLM-1: A Large Language Model for Molecular Dynamics](https://mlsanity.com/paper/2508.03709/) (2025)
- [Improving Protein Sequence Design through Designability Preference Optimization](https://mlsanity.com/paper/2506.00297/) (2025)
- [ProtInvTree: Deliberate Protein Inverse Folding with Reward-guided Tree Search](https://mlsanity.com/paper/2506.00925/) (2025)
- [Proteo-R1: Reasoning Foundation Models for De Novo Protein Design](https://mlsanity.com/paper/2605.02937/) (2026)
- [Unified all-atom molecule generation with neural fields](https://mlsanity.com/paper/2511.15906/) (2025)
- [FoldToken2: Learning compact, invariant and generative protein structure language](https://mlsanity.com/paper/2407.00050/) (2024)
- [PaperFit: Vision-in-the-Loop Typesetting Optimization for Scientific Documents](https://mlsanity.com/paper/2605.10341/) (2026)
- [SurfDesign: Effective Protein Design on Molecular Surfaces](https://mlsanity.com/paper/2606.07567/) (2026)

## Abstract (arXiv)

Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or macro-molecules, few have attempted to unify the learning process, resulting in redundant efforts. Complementary to recent advancements in molecular structure prediction, such as RoseTTAFold All-Atom and AlphaFold3, we propose the unified model UniIF for the inverse folding of all molecules. We do such unification in two levels: 1) Data-Level: We propose a unified block graph data form for all molecules, including the local frame building and geometric feature initialization. 2) Model-Level: We introduce a geometric block attention network, comprising a geometric interaction, interactive attention and virtual long-term dependency modules, to capture the 3D interactions of all molecules. Through comprehensive evaluations across various tasks such as protein design, RNA design, and material design, we demonstrate that our proposed method surpasses state-of-the-art methods on all tasks. UniIF offers a versatile and effective solution for general molecule inverse folding.