# Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction

arXiv: https://arxiv.org/abs/2607.11091 · HTML: https://mlsanity.com/paper/2607.11091/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 18 of its 49 references that are in the map.
- First posted on arXiv 13 Jul 2026.

## Builds on (most cited first, 18 of 18)

- [Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning](https://mlsanity.com/paper/1506.02142/) (2015)
- [Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles](https://mlsanity.com/paper/1612.01474/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Billion-scale similarity search with GPUs](https://mlsanity.com/paper/1702.08734/) (2017)
- [What Uncertainties Do We Need in Bayesian Deep Learning for Computer Vision?](https://mlsanity.com/paper/1703.04977/) (2017)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Aleatoric and Epistemic Uncertainty in Machine Learning: An Introduction to Concepts and Methods](https://mlsanity.com/paper/1910.09457/) (2019)
- [A Review of Uncertainty Quantification in Deep Learning: Techniques, Applications and Challenges](https://mlsanity.com/paper/2011.06225/) (2020)
- [Generalization through Memorization: Nearest Neighbor Language Models](https://mlsanity.com/paper/1911.00172/) (2019)
- [Deep Kernel Learning](https://mlsanity.com/paper/1511.02222/) (2015)
- [Accurate Uncertainties for Deep Learning Using Calibrated Regression](https://mlsanity.com/paper/1807.00263/) (2018)
- [Analyzing Learned Molecular Representations for Property Prediction](https://mlsanity.com/paper/1904.01561/) (2019)
- [Deep Evidential Regression](https://mlsanity.com/paper/1910.02600/) (2019)
- [Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development](https://mlsanity.com/paper/2102.09548/) (2021)
- [Large-Scale Chemical Language Representations Capture Molecular Structure and Properties](https://mlsanity.com/paper/2106.09553/) (2021)
- [Uncertainty Quantification Using Neural Networks for Molecular Property Prediction](https://mlsanity.com/paper/2005.10036/) (2020)
- [Accelerating high-throughput virtual screening through molecular pool-based active learning](https://mlsanity.com/paper/2012.07127/) (2020)
- [Clarifying Trust of Materials Property Predictions using Neural Networks with Distribution-Specific Uncertainty Quantification](https://mlsanity.com/paper/2302.02595/) (2023)

## Abstract (arXiv)

A trained molecular property model can be refined at test time by correcting each prediction with the measured labels of the most similar training molecules, a retraining-free procedure we call neighbor fusion; evidential neural networks make it principled by using their aleatoric and epistemic uncertainty to parameterize a Bayesian update. Our main contribution, PG-EVIKAL, learns a property-distance metric to re-rank structurally similar neighbors by their property relevance before fusion, building on EVIKAL (scalar Kalman filter) and GP-EVIKAL (Gaussian process variant handling correlated neighbors). Evaluated on 16 molecular datasets, PG-EVIKAL reduces RMSE relative to the evidential model baseline on 14 of them, with a median reduction of 19.4%, and improves calibration; in sequential-assay scenarios it further incorporates newly measured molecules, refining predictions as they arrive without retraining. This work demonstrates that evidential uncertainty decomposition is not merely a calibration objective but an actionable inference resource that enables test-time refinement of molecular property predictions.