Open-world Instance Segmentation (OIS) is a challenging task that aims to accurately segment every object instance appearing in the current observation, regardless of whether these instances have been labeled in the training set. This is important for safety-critical applications such as robust autonomous navigation. In this paper, we present a flexible and effective OIS framework for LiDAR point cloud that can accurately segment both known and unknown instances (i.e., seen and unseen instance categories during training). It first identifies points belonging to known classes and removes the background by leveraging close-set panoptic segmentation networks. Then, we propose a novel ellipsoidal clustering method that is more adapted to the characteristic of LiDAR scans and allows precise segmentation of unknown instances. Furthermore, a diffuse searching method is proposed to handle the common over-segmentation problem presented in the known instances. With the combination of these techniques, we are able to achieve accurate segmentation for both known and unknown instances. We evaluated our method on the SemanticKITTI open-world LiDAR instance segmentation dataset. The experimental results suggest that it outperforms current state-of-the-art methods, especially with a 10.0% improvement in association quality. The source code of our method will be publicly available at https://github.com/nubot-nudt/ElC-OIS.

Causal representation learning is the task of identifying the underlying causal variables and their relations from high-dimensional observations, such as images. Recent work has shown that one can reconstruct the causal variables from temporal sequences of observations under the assumption that there are no instantaneous causal relations between them. In practical applications, however, our measurement or frame rate might be slower than many of the causal effects. This effectively creates "instantaneous" effects and invalidates previous identifiability results. To address this issue, we propose iCITRIS, a causal representation learning method that allows for instantaneous effects in intervened temporal sequences when intervention targets can be observed, e.g., as actions of an agent. iCITRIS identifies the potentially multidimensional causal variables from temporal observations, while simultaneously using a differentiable causal discovery method to learn their causal graph. In experiments on three datasets of interactive systems, iCITRIS accurately identifies the causal variables and their causal graph.

This report documents the programme and the outcomes of Dagstuhl Seminar 22382 "Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling". Today's scientific challenges are characterised by complexity. Interconnected natural, technological, and human systems are influenced by forces acting across time- and spatial-scales, resulting in complex interactions and emergent behaviours. Understanding these phenomena -- and leveraging scientific advances to deliver innovative solutions to improve society's health, wealth, and well-being -- requires new ways of analysing complex systems. The transformative potential of AI stems from its widespread applicability across disciplines, and will only be achieved through integration across research domains. AI for science is a rendezvous point. It brings together expertise from $\mathrm{AI}$ and application domains; combines modelling knowledge with engineering know-how; and relies on collaboration across disciplines and between humans and machines. Alongside technical advances, the next wave of progress in the field will come from building a community of machine learning researchers, domain experts, citizen scientists, and engineers working together to design and deploy effective AI tools. This report summarises the discussions from the seminar and provides a roadmap to suggest how different communities can collaborate to deliver a new wave of progress in AI and its application for scientific discovery.

Classical demand modeling analyzes travel behavior using only low-dimensional numeric data (i.e. sociodemographics and travel attributes) but not high-dimensional urban imagery. However, travel behavior depends on the factors represented by both numeric data and urban imagery, thus necessitating a synergetic framework to combine them. This study creates a theoretical framework of deep hybrid models with a crossing structure consisting of a mixing operator and a behavioral predictor, thus integrating the numeric and imagery data into a latent space. Empirically, this framework is applied to analyze travel mode choice using the MyDailyTravel Survey from Chicago as the numeric inputs and the satellite images as the imagery inputs. We found that deep hybrid models outperform both the traditional demand models and the recent deep learning in predicting the aggregate and disaggregate travel behavior with our supervision-as-mixing design. The latent space in deep hybrid models can be interpreted, because it reveals meaningful spatial and social patterns. The deep hybrid models can also generate new urban images that do not exist in reality and interpret them with economic theory, such as computing substitution patterns and social welfare changes. Overall, the deep hybrid models demonstrate the complementarity between the low-dimensional numeric and high-dimensional imagery data and between the traditional demand modeling and recent deep learning. It generalizes the latent classes and variables in classical hybrid demand models to a latent space, and leverages the computational power of deep learning for imagery while retaining the economic interpretability on the microeconomics foundation.

The integration of Artificial Intelligence (AI) into the field of drug discovery has been a growing area of interdisciplinary scientific research. However, conventional AI models are heavily limited in handling complex biomedical structures (such as 2D or 3D protein and molecule structures) and providing interpretations for outputs, which hinders their practical application. As of late, Graph Machine Learning (GML) has gained considerable attention for its exceptional ability to model graph-structured biomedical data and investigate their properties and functional relationships. Despite extensive efforts, GML methods still suffer from several deficiencies, such as the limited ability to handle supervision sparsity and provide interpretability in learning and inference processes, and their ineffectiveness in utilising relevant domain knowledge. In response, recent studies have proposed integrating external biomedical knowledge into the GML pipeline to realise more precise and interpretable drug discovery with limited training instances. However, a systematic definition for this burgeoning research direction is yet to be established. This survey presents a comprehensive overview of long-standing drug discovery principles, provides the foundational concepts and cutting-edge techniques for graph-structured data and knowledge databases, and formally summarises Knowledge-augmented Graph Machine Learning (KaGML) for drug discovery. we propose a thorough review of related KaGML works, collected following a carefully designed search methodology, and organise them into four categories following a novel-defined taxonomy. To facilitate research in this promptly emerging field, we also share collected practical resources that are valuable for intelligent drug discovery and provide an in-depth discussion of the potential avenues for future advancements.

The vanilla fractional order gradient descent may oscillatively converge to a region around the global minimum instead of converging to the exact minimum point, or even diverge, in the case where the objective function is strongly convex. To address this problem, a novel adaptive fractional order gradient descent (AFOGD) method and a novel adaptive fractional order accelerated gradient descent (AFOAGD) method are proposed in this paper. Inspired by the quadratic constraints and Lyapunov stability analysis from robust control theory, we establish a linear matrix inequality to analyse the convergence of our proposed algorithms. We prove that the proposed algorithms can achieve R-linear convergence when the objective function is $\textbf{L-}$smooth and $\textbf{m-}$strongly-convex. Several numerical simulations are demonstrated to verify the effectiveness and superiority of our proposed algorithms.

Studying facial expressions is a notoriously difficult endeavor. Recent advances in the field of affective computing have yielded impressive progress in automatically detecting facial expressions from pictures and videos. However, much of this work has yet to be widely disseminated in social science domains such as psychology. Current state of the art models require considerable domain expertise that is not traditionally incorporated into social science training programs. Furthermore, there is a notable absence of user-friendly and open-source software that provides a comprehensive set of tools and functions that support facial expression research. In this paper, we introduce Py-Feat, an open-source Python toolbox that provides support for detecting, preprocessing, analyzing, and visualizing facial expression data. Py-Feat makes it easy for domain experts to disseminate and benchmark computer vision models and also for end users to quickly process, analyze, and visualize face expression data. We hope this platform will facilitate increased use of facial expression data in human behavior research.

In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in many different topics; from prediction of materials properties to computation of Density Functional Theory potentials and inter-atomic force fields. In many cases the result is a surrogate model which returns promising predictions but is opaque on the inner mechanisms of its success. On the other hand, the typical practitioner looks for answers that are explainable and provide a clear insight on the mechanisms governing a physical phenomena. In this work, we describe a proposal to use a sophisticated combination of traditional Machine Learning methods to obtain an explainable model that outputs an explicit functional formulation for the material property of interest. We demonstrate the effectiveness of our methodology in deriving a new highly accurate expression for the enthalpy of formation of solid solutions of lanthanides orthophosphates.

Due to the diversity of attack materials, fingerprint recognition systems (AFRSs) are vulnerable to malicious attacks. It is thus important to propose effective fingerprint presentation attack detection (PAD) methods for the safety and reliability of AFRSs. However, current PAD methods often exhibit poor robustness under new attack types settings. This paper thus proposes a novel channel-wise feature denoising fingerprint PAD (CFD-PAD) method by handling the redundant noise information ignored in previous studies. The proposed method learns important features of fingerprint images by weighing the importance of each channel and identifying discriminative channels and "noise" channels. Then, the propagation of "noise" channels is suppressed in the feature map to reduce interference. Specifically, a PA-Adaptation loss is designed to constrain the feature distribution to make the feature distribution of live fingerprints more aggregate and that of spoof fingerprints more disperse. Experimental results evaluated on the LivDet 2017 dataset showed that the proposed CFD-PAD can achieve a 2.53% average classification error (ACE) and a 93.83% true detection rate when the false detection rate equals 1.0% (TDR@FDR=1%). Also, the proposed method markedly outperforms the best single-model-based methods in terms of ACE (2.53% vs. 4.56%) and TDR@FDR=1%(93.83% vs. 73.32%), which demonstrates its effectiveness. Although we have achieved a comparable result with the state-of-the-art multiple-model-based methods, there still is an increase in TDR@FDR=1% from 91.19% to 93.83%. In addition, the proposed model is simpler, lighter and more efficient and has achieved a 74.76% reduction in computation time compared with the state-of-the-art multiple-model-based method. The source code is available at https://github.com/kongzhecn/cfd-pad.

We consider a generic min-max multi-objective bilevel optimization problem with applications in robust machine learning such as representation learning and hyperparameter optimization. We design MORBiT, a novel single-loop gradient descent-ascent bilevel optimization algorithm, to solve the generic problem and present a novel analysis showing that MORBiT converges to the first-order stationary point at a rate of $\widetilde{\mathcal{O}}(n^{1/2} K^{-2/5})$ for a class of weakly convex problems with $n$ objectives upon $K$ iterations of the algorithm. Our analysis utilizes novel results to handle the non-smooth min-max multi-objective setup and to obtain a sublinear dependence in the number of objectives $n$. Experimental results on robust representation learning and robust hyperparameter optimization showcase (i) the advantages of considering the min-max multi-objective setup, and (ii) convergence properties of the proposed MORBiT. Our code is at https://github.com/minimario/MORBiT.