# Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

arXiv: https://arxiv.org/abs/2411.01158 · HTML: https://mlsanity.com/paper/2411.01158/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Builds on 53 of its 75 references that are in the map.
- First posted on arXiv 2 Nov 2024.

## Builds on (most cited first, 30 of 53)

- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [Adding Conditional Control to Text-to-Image Diffusion Models](https://mlsanity.com/paper/2302.05543/) (2023)
- [Model-Agnostic Meta-Learning for Fast Adaptation of Deep Networks](https://mlsanity.com/paper/1703.03400/) (2017)
- [Overcoming catastrophic forgetting in neural networks](https://mlsanity.com/paper/1612.00796/) (2016)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Parameter-Efficient Transfer Learning for NLP](https://mlsanity.com/paper/1902.00751/) (2019)
- [Prefix-Tuning: Optimizing Continuous Prompts for Generation](https://mlsanity.com/paper/2101.00190/) (2021)
- [The Power of Scale for Parameter-Efficient Prompt Tuning](https://mlsanity.com/paper/2104.08691/) (2021)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Prototypical Networks for Few-shot Learning](https://mlsanity.com/paper/1703.05175/) (2017)
- [Matching Networks for One Shot Learning](https://mlsanity.com/paper/1606.04080/) (2016)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Meta-Learning in Neural Networks: A Survey](https://mlsanity.com/paper/2004.05439/) (2020)
- [Towards a Unified View of Parameter-Efficient Transfer Learning](https://mlsanity.com/paper/2110.04366/) (2021)
- [AdapterFusion: Non-Destructive Task Composition for Transfer Learning](https://mlsanity.com/paper/2005.00247/) (2020)
- [LLaMA-Adapter: Efficient Fine-tuning of Language Models with Zero-init Attention](https://mlsanity.com/paper/2303.16199/) (2023)
- [GPT Understands, Too](https://mlsanity.com/paper/2103.10385/) (2021)
- [GraphMAE: Self-Supervised Masked Graph Autoencoders](https://mlsanity.com/paper/2205.10803/) (2022)
- [Explicit Inductive Bias for Transfer Learning with Convolutional Networks](https://mlsanity.com/paper/1802.01483/) (2018)
- [Learning to Propagate Labels: Transductive Propagation Network for Few-shot Learning](https://mlsanity.com/paper/1805.10002/) (2018)
- [ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction](https://mlsanity.com/paper/2106.06130/) (2021)
- [Self-Supervised Learning of Graph Neural Networks: A Unified Review](https://mlsanity.com/paper/2102.10757/) (2021)
- [Delta Tuning: A Comprehensive Study of Parameter Efficient Methods for Pre-trained Language Models](https://mlsanity.com/paper/2203.06904/) (2022)
- [Scaling Down to Scale Up: A Guide to Parameter-Efficient Fine-Tuning](https://mlsanity.com/paper/2303.15647/) (2023)
- [A Comprehensive Survey of Few-shot Learning: Evolution, Applications, Challenges, and Opportunities](https://mlsanity.com/paper/2205.06743/) (2022)
- [Motif-based Graph Self-Supervised Learning for Molecular Property Prediction](https://mlsanity.com/paper/2110.00987/) (2021)
- [3D Infomax improves GNNs for Molecular Property Prediction](https://mlsanity.com/paper/2110.04126/) (2021)
- [AdaMix: Mixture-of-Adaptations for Parameter-efficient Model Tuning](https://mlsanity.com/paper/2210.17451/) (2022)
- [Pre-training via Denoising for Molecular Property Prediction](https://mlsanity.com/paper/2206.00133/) (2022)

## Built on by (most cited first, 4 of 4)

- [A Survey of Graph Transformers: Architectures, Theories and Applications](https://mlsanity.com/paper/2502.16533/) (2025)
- [MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra](https://mlsanity.com/paper/2502.16284/) (2025)
- [AbICL: In-Context Learning for Antigen-Specific Antibody Affinity Ranking](https://mlsanity.com/paper/2607.05846/) (2026)
- [CalibHyper: Chance-Corrected Relational Hypergraphs for Few-Shot Molecular Property Prediction](https://mlsanity.com/paper/2609.33342/) (2026)

## Abstract (arXiv)

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.