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Deep learning models can perform well when evaluated on images from the same distribution as the training set. However, applying small perturbations in the forms of noise, artifacts, occlusions, blurring, etc. to a model's input image and…
Out-of-distribution (OOD) detection plays a crucial role in ensuring the safety and reliability of deep neural networks in various applications. While there has been a growing focus on OOD detection in visual data, the field of textual OOD…
Machine-learning models have recently encountered enormous success for predicting the properties of materials. These are often trained based on data that present various levels of accuracy, with typically much less high- than low-fidelity…
Out-of-distribution (OOD) detection is critical for ensuring the reliability of deep learning systems, particularly in safety-critical applications. Likelihood-based deep generative models have historically faced criticism for their…
Uncertainty estimation is a key component in any deployed machine learning system. One way to evaluate uncertainty estimation is using "out-of-distribution" (OoD) detection, that is, distinguishing between the training data distribution and…
When evaluating the performance of a pre-trained model transferred to a downstream task, it is imperative to assess not only the in-distribution (ID) accuracy of the downstream model but also its capacity to generalize and identify…
The ability to detect Out-of-Distribution (OOD) data is important in safety-critical applications of deep learning. The aim is to separate In-Distribution (ID) data drawn from the training distribution from OOD data using a measure of…
Deep learning has been demonstrated with tremendous success in recent years. Despite so, its performance in practice often degenerates drastically when encountering out-of-distribution (OoD) data, i.e. training and test data are sampled…
Supervised deep learning models require significant amount of labeled data to achieve an acceptable performance on a specific task. However, when tested on unseen data, the models may not perform well. Therefore, the models need to be…
Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput…
Most deep-learning-based image classification methods assume that all samples are generated under an independent and identically distributed (IID) setting. However, out-of-distribution (OOD) generalization is more common in practice, which…
Progress in the application of machine learning techniques to the prediction of solid-state and molecular materials properties has been greatly facilitated by the development state-of-the-art feature representations and novel deep learning…
Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…
The reliability of artificial intelligence (AI) systems in open-world settings depends heavily on their ability to flag out-of-distribution (OOD) inputs unseen during training. Recent advances in large-scale vision-language models (VLMs)…
While visual imitation learning offers one of the most effective ways of learning from visual demonstrations, generalizing from them requires either hundreds of diverse demonstrations, task specific priors, or large, hard-to-train…
Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training…
Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…
One critical challenge in deploying highly performant machine learning models in real-life applications is out of distribution (OOD) detection. Given a predictive model which is accurate on in distribution (ID) data, an OOD detection system…
Out-Of-Distribution (OOD) detection is critical to deploy deep learning models in safety-critical applications. However, the inherent hierarchical concept structure of visual data, which is instrumental to OOD detection, is often poorly…
In recent years, machine learning models have achieved success based on the independently and identically distributed assumption. However, this assumption can be easily violated in real-world applications, leading to the Out-of-Distribution…