We study online reinforcement learning in average-reward stochastic games (SGs).

Designing crystal materials with desired physicochemical properties remains a fundamental challenge in materials science. While large language models (LLMs) have demonstrated strong in-context learning (ICL) capabilities, existing LLM-based crystal generation approaches are limited to zero-shot scenarios and are unable to benefit from few-shot scenarios. In contrast, human experts typically design new materials by modifying relevant known structures which aligns closely with the few-shot ICL paradigm. Motivated by this, we propose CrystalICL, a novel model designed for few-shot crystal generation. Specifically, we introduce a space-group based crystal tokenization method, which effectively reduces the complexity of modeling crystal symmetry in LLMs. We further introduce a condition-structure aware hybrid instruction tuning framework and a multi-task instruction tuning strategy, enabling the model to better exploit ICL by capturing structure-property relationships from limited data. Extensive experiments on four crystal generation benchmarks demonstrate the superiority of CrystalICL over the leading baseline methods on conditional and unconditional generation tasks.

Surgical simulation offers a promising addition to conventional surgical training. However, available simulation tools lack photorealism and rely on hardcoded behaviour. Denoising Diffusion Models are a promising alternative for high-fidelity image synthesis, but existing state-of-the-art conditioning methods fall short in providing precise control or interactivity over the generated scenes. We introduce SurGrID, a Scene Graph to Image Diffusion Model, allowing for controllable surgical scene synthesis by leveraging Scene Graphs. These graphs encode a surgical scene's components' spatial and semantic information, which are then translated into an intermediate representation using our novel pre-training step that explicitly captures local and global information. Our proposed method improves the fidelity of generated images and their coherence with the graph input over the state-of-the-art. Further, we demonstrate the simulation's realism and controllability in a user assessment study involving clinical experts. Scene Graphs can be effectively used for precise and interactive conditioning of Denoising Diffusion Models for simulating surgical scenes, enabling high fidelity and interactive control over the generated content.

This paper presents a hierarchical, performance-based framework for the design optimization of multi-fingered soft grippers. To address the need for systematically defined performance indices, the framework structures the optimization process into three integrated layers: Task Space, Motion Space, and Design Space. In the Task Space, performance indices are defined as core objectives, while the Motion Space interprets these into specific movement primitives. Finally, the Design Space applies parametric and topological optimization techniques to refine the geometry and material distribution of the system, achieving a balanced design across key performance metrics. The framework's layered structure enhances SG design, ensuring balanced performance and scalability for complex tasks and contributing to broader advancements in soft robotics.

Tuning the regularization parameter in penalized regression models is an expensive task, requiring multiple models to be fit along a path of parameters. Strong screening rules drastically reduce computational costs by lowering the dimensionality of the input prior to fitting. We develop strong screening rules for group-based Sorted L-One Penalized Estimation (SLOPE) models: Group SLOPE and Sparse-group SLOPE. The developed rules are applicable for the wider family of group-based OWL models, including OSCAR. Our experiments on both synthetic and real data show that the screening rules significantly accelerate the fitting process. The screening rules make it accessible for group SLOPE and sparse-group SLOPE to be applied to high-dimensional datasets, particularly those encountered in genetics.

We present version 2.0 of the Partial Exploration Tool (PET), a tool for verification of probabilistic systems. We extend the previous version by adding support for stochastic games, based on a recent unified framework for sound value iteration algorithms. Thereby, PET2 is the first tool implementing a sound and efficient approach for solving stochastic games with objectives of the type reachability/safety and mean payoff. We complement this approach by developing and implementing a partial-exploration based variant for all three objectives. Our experimental evaluation shows that PET2 offers the most efficient partial-exploration based algorithm and is the most viable tool on SGs, even outperforming unsound tools.

In recent years new deep learning approaches to solve combinatorial optimization problems, in particular NP-hard Vehicle Routing Problems (VRP), have been proposed. The most impactful of these methods are sequential neural construction approaches which are usually trained via reinforcement learning. Due to the high training costs of these models, they usually are trained on limited instance sizes (e.g. serving 100 customers) and later applied to vastly larger instance size (e.g. 2000 customers). By means of a systematic scale-up study we show that even state-of-the-art neural construction methods are outperformed by simple heuristics, failing to generalize to larger problem instances. We propose to use the ruin recreate principle that alternates between completely destroying a localized part of the solution and then recreating an improved variant. In this way, neural construction methods like POMO are never applied to the global problem but just in the reconstruction step, which only involves partial problems much closer in size to their original training instances. In thorough experiments on four datasets of varying distributions and modalities we show that our neural ruin recreate approach outperforms alternative forms of improving construction methods such as sampling and beam search and in several experiments also advanced local search approaches.

Developing efficient Bayesian computation algorithms for imaging inverse problems is challenging due to the dimensionality involved and because Bayesian imaging models are often not smooth. Current state-of-the-art methods often address these difficulties by replacing the posterior density with a smooth approximation that is amenable to efficient exploration by using Langevin Markov chain Monte Carlo (MCMC) methods. An alternative approach is based on data augmentation and relaxation, where auxiliary variables are introduced in order to construct an approximate augmented posterior distribution that is amenable to efficient exploration by Gibbs sampling. This paper proposes a new accelerated proximal MCMC method called latent space SK-ROCK (ls SK-ROCK), which tightly combines the benefits of the two aforementioned strategies. Additionally, instead of viewing the augmented posterior distribution as an approximation of the original model, we propose to consider it as a generalisation of this model. Following on from this, we empirically show that there is a range of values for the relaxation parameter for which the accuracy of the model improves, and propose a stochastic optimisation algorithm to automatically identify the optimal amount of relaxation for a given problem. In this regime, ls SK-ROCK converges faster than competing approaches from the state of the art, and also achieves better accuracy since the underlying augmented Bayesian model has a higher Bayesian evidence. The proposed methodology is demonstrated with a range of numerical experiments related to image deblurring and inpainting, as well as with comparisons with alternative approaches from the state of the art. An open-source implementation of the proposed MCMC methods is available from https://github.com/luisvargasmieles/ls-MCMC.

Reparameterization aims to improve the generalization of deep neural networks by transforming convolutional layers into equivalent multi-branched structures during training. However, there exists a gap in understanding how reparameterization may change and benefit the learning process of neural networks. In this paper, we present a novel spatial gradient scaling method to redistribute learning focus among weights in convolutional networks. We prove that spatial gradient scaling achieves the same learning dynamics as a branched reparameterization yet without introducing structural changes into the network. We further propose an analytical approach that dynamically learns scalings for each convolutional layer based on the spatial characteristics of its input feature map gauged by mutual information. Experiments on CIFAR-10, CIFAR-100, and ImageNet show that without searching for reparameterized structures, our proposed scaling method outperforms the state-of-the-art reparameterization strategies at a lower computational cost. The ever-increasing performance of deep learning is largely attributed to progress made in neural architectural design, with a trend of not only building deeper networks (Krizhevsky et al., 2012; Simonyan & Zisserman, 2014) but also introducing complex blocks through multi-branched structures (Szegedy et al., 2015; 2016; 2017). Recently, efforts have been devoted to Neural Architecture Search, Network Morphism, and Reparametrization, which aim to strike a balance between network expressiveness, performance, and computational cost. Neural Architecture Search (NAS) (Elsken et al., 2018; Zoph & Le, 2017) searches for network topologies in a predefined search space, which often involves multi-branched micro-structures. Examples include the DARTS (Liu et al., 2019) and NAS-Bench-101 (Ying et al., 2019) search spaces that span a large number of cell (block) topologies which are stacked together to form a neural network.

At SGS, you can choose. However, SGS also gives you another choice. Do you choose to expand or to enrich? We are not only looking for colleagues who can go in to depths of their discipline. We are equally as much looking for colleagues who we call'connectors', people who can connect our diversity to our services.