# Bridging Machine Learning and Sciences: Opportunities and Challenges

arXiv: https://arxiv.org/abs/2210.13441 · HTML: https://mlsanity.com/paper/2210.13441/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 33 of its 58 references that are in the map.
- First posted on arXiv 24 Oct 2022.

## Builds on (most cited first, 30 of 33)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale](https://mlsanity.com/paper/2010.11929/) (2020)
- [Explaining and Harnessing Adversarial Examples](https://mlsanity.com/paper/1412.6572/) (2014)
- [A Unified Approach to Interpreting Model Predictions](https://mlsanity.com/paper/1705.07874/) (2017)
- [On Calibration of Modern Neural Networks](https://mlsanity.com/paper/1706.04599/) (2017)
- [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)
- [Domain-Adversarial Training of Neural Networks](https://mlsanity.com/paper/1505.07818/) (2015)
- [A Baseline for Detecting Misclassified and Out-of-Distribution Examples in Neural Networks](https://mlsanity.com/paper/1610.02136/) (2016)
- [Invariant Risk Minimization](https://mlsanity.com/paper/1907.02893/) (2019)
- [Explainable Artificial Intelligence (XAI): Concepts, Taxonomies, Opportunities and Challenges toward Responsible AI](https://mlsanity.com/paper/1910.10045/) (2019)
- [Can You Trust Your Model's Uncertainty? Evaluating Predictive Uncertainty Under Dataset Shift](https://mlsanity.com/paper/1906.02530/) (2019)
- [Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges](https://mlsanity.com/paper/2104.13478/) (2021)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [Right for the Wrong Reasons: Diagnosing Syntactic Heuristics in Natural Language Inference](https://mlsanity.com/paper/1902.01007/) (2019)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Predictive Uncertainty Estimation via Prior Networks](https://mlsanity.com/paper/1802.10501/) (2018)
- [Likelihood Ratios for Out-of-Distribution Detection](https://mlsanity.com/paper/1906.02845/) (2019)
- [Open-Set Recognition: a Good Closed-Set Classifier is All You Need?](https://mlsanity.com/paper/2110.06207/) (2021)
- [Cormorant: Covariant Molecular Neural Networks](https://mlsanity.com/paper/1906.04015/) (2019)
- [Domain Generalization via Conditional Invariant Representation](https://mlsanity.com/paper/1807.08479/) (2018)
- [Domain Adaptation by Using Causal Inference to Predict Invariant Conditional Distributions](https://mlsanity.com/paper/1707.06422/) (2017)
- [Lorentz Group Equivariant Neural Network for Particle Physics](https://mlsanity.com/paper/2006.04780/) (2020)
- [Approximating Likelihood Ratios with Calibrated Discriminative Classifiers](https://mlsanity.com/paper/1506.02169/) (2015)
- [On the Impact of Spurious Correlation for Out-of-distribution Detection](https://mlsanity.com/paper/2109.05642/) (2021)
- [Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning](https://mlsanity.com/paper/2004.12485/) (2020)
- [Learning to Pivot with Adversarial Networks](https://mlsanity.com/paper/1611.01046/) (2016)
- [Detecting semantic anomalies](https://mlsanity.com/paper/1908.04388/) (2019)
- [Viral Pneumonia Screening on Chest X-ray Images Using Confidence-Aware Anomaly Detection](https://mlsanity.com/paper/2003.12338/) (2020)
- [Dealing with Nuisance Parameters using Machine Learning in High Energy Physics: a Review](https://mlsanity.com/paper/2007.09121/) (2020)

## Abstract (arXiv)

The application of machine learning in sciences has seen exciting advances in recent years. As a widely applicable technique, anomaly detection has been long studied in the machine learning community. Especially, deep neural nets-based out-of-distribution detection has made great progress for high-dimensional data. Recently, these techniques have been showing their potential in scientific disciplines. We take a critical look at their applicative prospects including data universality, experimental protocols, model robustness, etc. We discuss examples that display transferable practices and domain-specific challenges simultaneously, providing a starting point for establishing a novel interdisciplinary research paradigm in the near future.