There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like chemistry, scientific discovery carries the extra burden of assessing risks of the proposed novel solutions before moving to the experimental stage. Despite several recent advances in Machine Learning and AI to address some of these challenges, there is still a gap in technologies to support end-to-end discovery applications, integrating the myriad of available technologies into a coherent, orchestrated, yet flexible discovery process. Such applications need to handle complex knowledge management at scale, enabling knowledge consumption and production in a timely and efficient way for subject matter experts (SMEs). Furthermore, the discovery of novel functional materials strongly relies on the development of exploration strategies in the chemical space. For instance, generative models have gained attention within the scientific community due to their ability to generate enormous volumes of novel molecules across material domains. These models exhibit extreme creativity that often translates in low viability of the generated candidates. In this work, we propose a workbench framework that aims at enabling the human-AI co-creation to reduce the time until the first discovery and the opportunity costs involved. This framework relies on a knowledge base with domain and process knowledge, and user-interaction components to acquire knowledge and advise the SMEs. Currently,the framework supports four main activities: generative modeling, dataset triage, molecule adjudication, and risk assessment.

As demand for large corpora increases with the size of current state-of-the-art language models, using web data as the main part of the pre-training corpus for these models has become a ubiquitous practice. This, in turn, has introduced an important challenge for NLP practitioners, as they are now confronted with the task of developing highly optimized models and pipelines for pre-processing large quantities of textual data, which implies, effectively classifying and filtering multilingual, heterogeneous and noisy data, at web scale. One of the main components of this pre-processing step for the pre-training corpora of large language models, is the removal of adult and harmful content. In this paper we explore different methods for detecting adult and harmful of content in multilingual heterogeneous web data. We first show how traditional methods in harmful content detection, that seemingly perform quite well in small and specialized datasets quickly break down when confronted with heterogeneous noisy web data. We then resort to using a perplexity based approach but with a twist: Instead of using a so-called "clean" corpus to train a small language model and then use perplexity so select the documents with low perplexity, i.e., the documents that resemble this so-called "clean" corpus the most. We train solely with adult and harmful textual data, and then select the documents having a perplexity value above a given threshold. This approach will virtually cluster our documents into two distinct groups, which will greatly facilitate the choice of the threshold for the perplexity and will also allow us to obtain higher precision than with the traditional classification methods for detecting adult and harmful content.

The quality of consequences in a decision making problem under (severe) uncertainty must often be compared among different targets (goals, objectives) simultaneously. In addition, the evaluations of a consequence's performance under the various targets often differ in their scale of measurement, classically being either purely ordinal or perfectly cardinal. In this paper, we transfer recent developments from abstract decision theory with incomplete preferential and probabilistic information to this multi-target setting and show how -- by exploiting the (potentially) partial cardinal and partial probabilistic information -- more informative orders for comparing decisions can be given than the Pareto order. We discuss some interesting properties of the proposed orders between decision options and show how they can be concretely computed by linear optimization. We conclude the paper by demonstrating our framework in an artificial (but quite real-world) example in the context of comparing algorithms under different performance measures.

Deep Reinforcement Learning (RL) agents are susceptible to adversarial noise in their observations that can mislead their policies and decrease their performance. However, an adversary may be interested not only in decreasing the reward, but also in modifying specific temporal logic properties of the policy. This paper presents a metric that measures the exact impact of adversarial attacks against such properties. We use this metric to craft optimal adversarial attacks. Furthermore, we introduce a model checking method that allows us to verify the robustness of RL policies against adversarial attacks. Our empirical analysis confirms (1) the quality of our metric to craft adversarial attacks against temporal logic properties, and (2) that we are able to concisely assess a system's robustness against attacks.

Automated synthesis of provably correct controllers for cyber-physical systems is crucial for deploying these systems in safety-critical scenarios. However, their hybrid features and stochastic or unknown behaviours make this synthesis problem challenging. In this paper, we propose a method for synthesizing controllers for Markov jump linear systems (MJLSs), a particular class of cyber-physical systems, that certifiably satisfy a requirement expressed as a specification in probabilistic computation tree logic (PCTL). An MJLS consists of a finite set of linear dynamics with unknown additive disturbances, where jumps between these modes are governed by a Markov decision process (MDP). We consider both the case where the transition function of this MDP is given by probability intervals or where it is completely unknown. Our approach is based on generating a finite-state abstraction which captures both the discrete and the continuous behaviour of the original system. We formalise such abstraction as an interval Markov decision process (iMDP): intervals of transition probabilities are computed using sampling techniques from the so-called "scenario approach", resulting in a probabilistically sound approximation of the MJLS. This iMDP abstracts both the jump dynamics between modes, as well as the continuous dynamics within the modes. To demonstrate the efficacy of our technique, we apply our method to multiple realistic benchmark problems, in particular, temperature control, and aerial vehicle delivery problems.

The usage of deep neural networks in safety-critical systems is limited by our ability to guarantee their correct behavior. Runtime monitors are components aiming to identify unsafe predictions and discard them before they can lead to catastrophic consequences. Several recent works on runtime monitoring have focused on out-of-distribution (OOD) detection, i.e., identifying inputs that are different from the training data. In this work, we argue that OOD detection is not a well-suited framework to design efficient runtime monitors and that it is more relevant to evaluate monitors based on their ability to discard incorrect predictions. We call this setting out-ofmodel-scope detection and discuss the conceptual differences with OOD. We also conduct extensive experiments on popular datasets from the literature to show that studying monitors in the OOD setting can be misleading: 1. very good OOD results can give a false impression of safety, 2. comparison under the OOD setting does not allow identifying the best monitor to detect errors. Finally, we also show that removing erroneous training data samples helps to train better monitors.

Obstacles on the sidewalk often block the path, limiting passage and resulting in frustration and wasted time, especially for citizens and visitors who use assistive devices (wheelchairs, walkers, strollers, canes, etc). To enable equal participation and use of the city, all citizens should be able to perform and complete their daily activities in a similar amount of time and effort. Therefore, we aim to offer accessibility information regarding sidewalks, so that citizens can better plan their routes, and to help city officials identify the location of bottlenecks and act on them. In this paper we propose a novel pipeline to estimate obstacle-free sidewalk widths based on 3D point cloud data of the city of Amsterdam, as the first step to offer a more complete set of information regarding sidewalk accessibility.

The goal of autonomous vehicles is to navigate public roads safely and comfortably. To enforce safety, traditional planning approaches rely on handcrafted rules to generate trajectories. Machine learning-based systems, on the other hand, scale with data and are able to learn more complex behaviors. However, they often ignore that agents and self-driving vehicle trajectory distributions can be leveraged to improve safety. In this paper, we propose modeling a distribution over multiple future trajectories for both the self-driving vehicle and other road agents, using a unified neural network architecture for prediction and planning. During inference, we select the planning trajectory that minimizes a cost taking into account safety and the predicted probabilities. Our approach does not depend on any rule-based planners for trajectory generation or optimization, improves with more training data and is simple to implement. We extensively evaluate our method through a realistic simulator and show that the predicted trajectory distribution corresponds to different driving profiles. We also successfully deploy it on a self-driving vehicle on urban public roads, confirming that it drives safely without compromising comfort. The code for training and testing our model on a public prediction dataset and the video of the road test are available at https://woven.mobi/safepathnet

Capturing uncertainty in models of complex dynamical systems is crucial to designing safe controllers. Stochastic noise causes aleatoric uncertainty, whereas imprecise knowledge of model parameters leads to epistemic uncertainty. Several approaches use formal abstractions to synthesize policies that satisfy temporal specifications related to safety and reachability. However, the underlying models exclusively capture aleatoric but not epistemic uncertainty, and thus require that model parameters are known precisely. Our contribution to overcoming this restriction is a novel abstraction-based controller synthesis method for continuous-state models with stochastic noise and uncertain parameters. By sampling techniques and robust analysis, we capture both aleatoric and epistemic uncertainty, with a user-specified confidence level, in the transition probability intervals of a so-called interval Markov decision process (iMDP). We synthesize an optimal policy on this iMDP, which translates (with the specified confidence level) to a feedback controller for the continuous model with the same performance guarantees. Our experimental benchmarks confirm that accounting for epistemic uncertainty leads to controllers that are more robust against variations in parameter values.

农作物管理，包括氮（N）受精和灌溉管理，对农作物产量，经济利润和环境产生了重大影响。尽管存在管理指南，但要在特定的种植环境和农作物中找到最佳的管理实践是挑战。先前的工作使用加强学习（RL）和作物模拟器来解决该问题，但是训练有素的政策要么具有有限的性能，要么在现实世界中不可部署。在本文中，我们提出了一种智能作物管理系统，该系统通过RL，模仿学习（IL）同时优化N受精和灌溉，并使用农业技术决策系统（DSSAT）进行了作物模拟。我们首先使用Deep RL，尤其是Deep Q-Network来培训需要从模拟器中的所有状态信息作为观测值（表示为完整观察）的管理政策。然后，我们援引IL来培训管理政策，这些政策只需要有限的国家信息，这些信息可以通过模仿以前的RL训练有素的政策在全面观察中轻松获得的国家（表示为部分观察）。我们在佛罗里达州使用玉米的案例研究进行实验，并将受过训练的政策与玉米管理指南进行比较。我们在全面观察和部分观察中训练有素的政策取得了更好的结果，从而获得更高的利润或类似的利润，而环境影响较小。此外，部分观察管理政策在使用易于使用的信息时直接在现实世界中部署。