The successful application of machine learning (ML) in catalyst design relies on high-quality and diverse data to ensure effective generalization to novel compositions, thereby aiding in catalyst discovery. However, due to complex interactions, catalyst design has long relied on trial-and-error, a costly and labor-intensive process leading to scarce data that is heavily biased towards undesired, low-yield catalysts. Despite the rise of ML in this field, most efforts have not focused on dealing with the challenges presented by such experimental data. To address these challenges, we introduce a robust machine learning and explainable AI (XAI) framework to accurately classify the catalytic yield of various compositions and identify the contributions of individual components. This framework combines a series of ML practices designed to handle the scarcity and imbalance of catalyst data. We apply the framework to classify the yield of various catalyst compositions in oxidative methane coupling, and use it to evaluate the performance of a range of ML models: tree-based models, logistic regression, support vector machines, and neural networks. These experiments demonstrate that the methods used in our framework lead to a significant improvement in the performance of all but one of the evaluated models. Additionally, the decision-making process of each ML model is analyzed by identifying the most important features for predicting catalyst performance using XAI methods. Our analysis found that XAI methods, providing class-aware explanations, such as Layer-wise Relevance Propagation, identified key components that contribute specifically to high-yield catalysts. These findings align with chemical intuition and existing literature, reinforcing their validity. We believe that such insights can assist chemists in the development and identification of novel catalysts with superior performance.

Large repositories of image-caption pairs are essential for the development of vision-language models. However, these datasets are often extracted from noisy data scraped from the web, and contain many mislabeled examples. In order to improve the reliability of downstream models, it is important to identify and filter images with incorrect captions. However, beyond filtering based on image-caption embedding similarity, no prior works have proposed other methods to filter noisy multimodal data, or concretely assessed the impact of noisy captioning data on downstream training. In this work, we propose LEMoN, a method to automatically identify label errors in multimodal datasets. Our method leverages the multimodal neighborhood of image-caption pairs in the latent space of contrastively pretrained multimodal models. We find that our method outperforms the baselines in label error identification, and that training on datasets filtered using our method improves downstream classification and captioning performance.

The training phase of machine learning models is a delicate step, especially in cybersecurity contexts. Recent research has surfaced a series of insidious training-time attacks that inject backdoors in models designed for security classification tasks without altering the training labels. With this work, we propose new techniques that leverage insights in cybersecurity threat models to effectively mitigate these clean-label poisoning attacks, while preserving the model utility. By performing density-based clustering on a carefully chosen feature subspace, and progressively isolating the suspicious clusters through a novel iterative scoring procedure, our defensive mechanism can mitigate the attacks without requiring many of the common assumptions in the existing backdoor defense literature. To show the generality of our proposed mitigation, we evaluate it on two clean-label model-agnostic attacks on two different classic cybersecurity data modalities: network flows classification and malware classification, using gradient boosting and neural network models.

Deep learning algorithms - typically consisting of a class of deep neural networks trained by a stochastic gradient descent (SGD) optimization method - are nowadays the key ingredients in many artificial intelligence (AI) systems and have revolutionized our ways of working and living in modern societies. For example, SGD methods are used to train powerful large language models (LLMs) such as versions of ChatGPT and Gemini, SGD methods are employed to create successful generative AI based text-to-image creation models such as Midjourney, DALL-E, and Stable Diffusion, but SGD methods are also used to train DNNs to approximately solve scientific models such as partial differential equation (PDE) models from physics and biology and optimal control and stopping problems from engineering. It is known that the plain vanilla standard SGD method fails to converge even in the situation of several convex optimization problems if the learning rates are bounded away from zero. However, in many practical relevant training scenarios, often not the plain vanilla standard SGD method but instead adaptive SGD methods such as the RMSprop and the Adam optimizers, in which the learning rates are modified adaptively during the training process, are employed. This naturally rises the question whether such adaptive optimizers, in which the learning rates are modified adaptively during the training process, do converge in the situation of non-vanishing learning rates. In this work we answer this question negatively by proving that adaptive SGD methods such as the popular Adam optimizer fail to converge to any possible random limit point if the learning rates are asymptotically bounded away from zero. In our proof of this non-convergence result we establish suitable pathwise a priori bounds for a class of accelerated and adaptive SGD methods, which are also of independent interest.

In this paper, we describe our approaches to TREC Real-Time Summarization of Twitter. We focus on real time push notification scenario, which requires a system monitors the stream of sampled tweets and returns the tweets relevant and novel to given interest profiles. Dirichlet score with and with very little smoothing (baseline) are employed to classify whether a tweet is relevant to a given interest profile. Using metrics including Mean Average Precision (MAP, cumulative gain (CG) and discount cumulative gain (DCG), the experiment indicates that our approach has a good performance. It is also desired to remove the redundant tweets from the pushing queue. Due to the precision limit, we only describe the algorithm in this paper.

Visual Place Recognition (VPR) systems often have imperfect performance, which affects robot navigation decisions. This research introduces a novel Multi-Layer Perceptron (MLP) integrity monitor for VPR which demonstrates improved performance and generalizability over the previous state-of-the-art SVM approach, removing per-environment training and reducing manual tuning requirements. We test our proposed system in extensive real-world experiments, where we also present two real-time integrity-based VPR verification methods: an instantaneous rejection method for a robot navigating to a goal zone (Experiment 1); and a historical method that takes a best, verified, match from its recent trajectory and uses an odometer to extrapolate forwards to a current position estimate (Experiment 2). Noteworthy results for Experiment 1 include a decrease in aggregate mean along-track goal error from ~9.8m to ~3.1m in missions the robot pursued to completion, and an increase in the aggregate rate of successful mission completion from ~41% to ~55%. Experiment 2 showed a decrease in aggregate mean along-track localization error from ~2.0m to ~0.5m, and an increase in the aggregate precision of localization attempts from ~97% to ~99%. Overall, our results demonstrate the practical usefulness of a VPR integrity monitor in real-world robotics to improve VPR localization and consequent navigation performance.

The trustworthiness of Machine Learning (ML) models can be difficult to assess, but is critical in high-risk or ethically sensitive applications. Many models are treated as a `black-box' where the reasoning or criteria for a final decision is opaque to the user. To address this, some existing Explainable AI (XAI) approaches approximate model behaviour using perturbed data. However, such methods have been criticised for ignoring feature dependencies, with explanations being based on potentially unrealistic data. We propose a novel framework, CHILLI, for incorporating data context into XAI by generating contextually aware perturbations, which are faithful to the training data of the base model being explained. This is shown to improve both the soundness and accuracy of the explanations.

Model training requires significantly more memory, compared with inference. Parameter efficient fine-tuning (PEFT) methods provide a means of adapting large models to downstream tasks using less memory. However, existing methods such as adapters, prompt tuning or low-rank adaptation (LoRA) either introduce latency overhead at inference time or achieve subpar downstream performance compared with full fine-tuning. In this work we propose Random Subspace Adaptation (ROSA), a method that outperforms previous PEFT methods by a significant margin, while maintaining a zero latency overhead during inference time. In contrast to previous methods, ROSA is able to adapt subspaces of arbitrarily large dimension, better approximating full-finetuning. We demonstrate both theoretically and experimentally that this makes ROSA strictly more expressive than LoRA, without consuming additional memory during runtime. As PEFT methods are especially useful in the natural language processing domain, where models operate on scales that make full fine-tuning very expensive, we evaluate ROSA in two common NLP scenarios: natural language generation (NLG) and natural language understanding (NLU) with GPT-2 and RoBERTa, respectively. We show that on almost every GLUE task ROSA outperforms LoRA by a significant margin, while also outperforming LoRA on NLG tasks. Our code is available at https://github.com/rosa-paper/rosa

Assistive robotic arms often have more degrees-of-freedom than a human teleoperator can control with a low-dimensional input, like a joystick. To overcome this challenge, existing approaches use data-driven methods to learn a mapping from low-dimensional human inputs to high-dimensional robot actions. However, determining if such a black-box mapping can confidently infer a user's intended high-dimensional action from low-dimensional inputs remains an open problem. Our key idea is to adapt the assistive map at training time to additionally estimate high-dimensional action quantiles, and then calibrate these quantiles via rigorous uncertainty quantification methods. Specifically, we leverage adaptive conformal prediction which adjusts the intervals over time, reducing the uncertainty bounds when the mapping is performant and increasing the bounds when the mapping consistently mis-predicts. Furthermore, we propose an uncertainty-interval-based mechanism for detecting high-uncertainty user inputs and robot states. We evaluate the efficacy of our proposed approach in a 2D assistive navigation task and two 7DOF Kinova Jaco tasks involving assistive cup grasping and goal reaching. Our findings demonstrate that conformalized assistive teleoperation manages to detect (but not differentiate between) high uncertainty induced by diverse preferences and induced by low-precision trajectories in the mapping's training dataset. On the whole, we see this work as a key step towards enabling robots to quantify their own uncertainty and proactively seek intervention when needed.

Similarity search is a fundamental task for exploiting information in various applications dealing with graph data, such as citation networks or knowledge graphs. While this task has been intensively approached from heuristics to graph embeddings and graph neural networks (GNNs), providing explanations for similarity has received less attention. In this work we are concerned with explainable similarity search over graphs, by investigating how GNN-based methods for computing node similarities can be augmented with explanations. Specifically, we evaluate the performance of two prominent approaches towards explanations in GNNs, based on the concepts of mutual information (MI), and gradient-based explanations (GB). We discuss their suitability and empirically validate the properties of their explanations over different popular graph benchmarks. We find that unlike MI explanations, gradient-based explanations have three desirable properties. First, they are actionable: selecting inputs depending on them results in predictable changes in similarity scores. Second, they are consistent: the effect of selecting certain inputs overlaps very little with the effect of discarding them. Third, they can be pruned significantly to obtain sparse explanations that retain the effect on similarity scores.