Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Follow-the-Regularized-Leader (FTRL) algorithms are a popular class of learning algorithms for online linear optimization (OLO) that guarantee sub-linear regret, but the choice of regularizer can significantly impact dimension-dependent factors in the regret bound. We present an algorithm that takes as input convex and symmetric action sets and loss sets for a specific OLO instance, and outputs a regularizer such that running FTRL with this regularizer guarantees regret within a universal constant factor of the best possible regret bound. In particular, for any choice of (convex, symmetric) action set and loss set we prove that there exists an instantiation of FTRL which achieves regret within a constant factor of the best possible learning algorithm, strengthening the universality result of Srebro et al., 2011. Our algorithm requires preprocessing time and space exponential in the dimension $d$ of the OLO instance, but can be run efficiently online assuming a membership and linear optimization oracle for the action and loss sets, respectively (and is fully polynomial time for the case of constant dimension $d$). We complement this with a lower bound showing that even deciding whether a given regularizer is $\alpha$-strongly-convex with respect to a given norm is NP-hard.

The diagnosis of glaucoma plays a critical role in the management and treatment of this vision-threatening disease. Glaucoma is a group of eye diseases that cause blindness by damaging the optic nerve at the back of the eye. Often called "silent thief of sight", it exhibits no symptoms during the early stages. Therefore, early detection is crucial to prevent vision loss. With the rise of Artificial Intelligence (AI), particularly Deep Learning (DL) techniques, Computer-Aided Diagnosis (CADx) systems have emerged as promising tools to assist clinicians in accurately diagnosing glaucoma early. This paper aims to provide a comprehensive overview of AI techniques utilized in CADx systems for glaucoma diagnosis. Through a detailed analysis of current literature, we identify key gaps and challenges in these systems, emphasizing the need for improved safety, reliability, interpretability, and explainability. By identifying research gaps, we aim to advance the field of CADx systems especially for the early diagnosis of glaucoma, in order to prevent any potential loss of vision.

Off-policy evaluation (OPE) is one of the most fundamental problems in reinforcement learning (RL) to estimate the expected long-term payoff of a given target policy with only experiences from another behavior policy that is potentially unknown. The distribution correction estimation (DICE) family of estimators have advanced the state of the art in OPE by breaking the curse of horizon. However, the major bottleneck of applying DICE estimators lies in the difficulty of solving the saddle-point optimization involved, especially with neural network implementations. In this paper, we tackle this challenge by establishing a linear representation of value function and stationary distribution correction ratio, i.e., primal and dual variables in the DICE framework, using the spectral decomposition of the transition operator. Such primal-dual representation not only bypasses the non-convex non-concave optimization in vanilla DICE, therefore enabling an computational efficient algorithm, but also paves the way for more efficient utilization of historical data. We highlight that our algorithm, SpectralDICE, is the first to leverage the linear representation of primal-dual variables that is both computation and sample efficient, the performance of which is supported by a rigorous theoretical sample complexity guarantee and a thorough empirical evaluation on various benchmarks.

Accurately predicting the state of charge of Lithium-ion batteries is essential to the performance of battery management systems of electric vehicles. One of the main reasons for the slow global adoption of electric cars is driving range anxiety. The ability of a battery management system to accurately estimate the state of charge can help alleviate this problem. In this paper, a comparison between data-driven state-of-charge estimation methods is conducted. The paper compares different neural network-based models and common regression models for SOC estimation. These models include several ablated transformer networks, a neural network, a lasso regression model, a linear regression model and a decision tree. Results of various experiments conducted on data obtained from natural driving cycles of the BMW i3 battery show that the decision tree outperformed all other models including the more complex transformer network with self-attention and positional encoding.

One of today's most significant and transformative technologies is the rapidly developing field of artificial intelligence (AI). Deined as a computer system that simulates human cognitive processes, AI is present in many aspects of our daily lives, from the self-driving cars on the road to the intelligence (AI) because some AI systems are so complex and opaque. With millions of parameters and layers, these system-deep neural networks in particular-make it difficult for humans to comprehend accountability, prejudice, and justice are raised by the opaqueness of its decision-making process. AI has a lot of potential, but it also comes with a lot of difficulties and moral dilemmas. In the context of explainable artificial intelligence (XAI), trust is crucial as it ensures that AI systems behave consistently, fairly, and ethically. In the present article, we explore XAI, reliable XAI, and several practical uses for reliable XAI. Once more, we go over the three main components-transparency, explainability, and trustworthiness of XAI-that we determined are pertinent in this situation. We present an overview of recent scientific studies that employ trustworthy XAI in various application fields. In the end, trustworthiness is crucial for establishing and maintaining trust between humans and AI systems, facilitating the integration of AI systems into various applications and domains for the benefit of society.

Prototype-based methods are intrinsically interpretable XAI methods that produce predictions and explanations by comparing input data with a set of learned prototypical examples that are representative of the training data. In this work, we discuss a series of developments in the field of prototype-based XAI that show potential for scientific learning tasks, with a focus on the geosciences. We organize the prototype-based XAI literature into three themes: the development and visualization of prototypes, types of prototypes, and the use of prototypes in various learning tasks. We discuss how the authors use prototype-based methods, their novel contributions, and any limitations or challenges that may arise when adapting these methods for geoscientific learning tasks. We highlight differences between geoscientific data sets and the standard benchmarks used to develop XAI methods, and discuss how specific geoscientific applications may benefit from using or modifying existing prototype-based XAI techniques.

Dimensionality reduction (DR) offers a useful representation of complex high-dimensional data. Recent DR methods focus on hyperbolic geometry to derive a faithful low-dimensional representation of hierarchical data. However, existing methods are based on neighbor embedding, frequently ruining the continual relation of the hierarchies. This paper presents hyperboloid Gaussian process (GP) latent variable models (hGP-LVMs) to embed high-dimensional hierarchical data with implicit continuity via nonparametric estimation. We adopt generative modeling using the GP, which brings effective hierarchical embedding and executes ill-posed hyperparameter tuning. This paper presents three variants that employ original point, sparse point, and Bayesian estimations. We establish their learning algorithms by incorporating the Riemannian optimization and active approximation scheme of GP-LVM. For Bayesian inference, we further introduce the reparameterization trick to realize Bayesian latent variable learning. In the last part of this paper, we apply hGP-LVMs to several datasets and show their ability to represent high-dimensional hierarchies in low-dimensional spaces.

We introduce the Seismic Language Model (SeisLM), a foundational model designed to analyze seismic waveforms -- signals generated by Earth's vibrations such as the ones originating from earthquakes. SeisLM is pretrained on a large collection of open-source seismic datasets using a self-supervised contrastive loss, akin to BERT in language modeling. This approach allows the model to learn general seismic waveform patterns from unlabeled data without being tied to specific downstream tasks. When fine-tuned, SeisLM excels in seismological tasks like event detection, phase-picking, onset time regression, and foreshock-aftershock classification. The code has been made publicly available on https://github.com/liutianlin0121/seisLM.

In this letter, we address the task of adaptive sampling to model vector fields. When modeling environmental phenomena with a robot, gathering high resolution information can be resource intensive. Actively gathering data and modeling flows with the data is a more efficient alternative. However, in such scenarios, data is often sparse and thus requires flow modeling techniques that are effective at capturing the relevant dynamical features of the flow to ensure high prediction accuracy of the resulting models. To accomplish this effectively, regions with high informative value must be identified. We propose EnKode, an active sampling approach based on Koopman Operator theory and ensemble methods that can build high quality flow models and effectively estimate model uncertainty. For modeling complex flows, EnKode provides comparable or better estimates of unsampled flow regions than Gaussian Process Regression models with hyperparameter optimization. Additionally, our active sensing scheme provides more accurate flow estimates than comparable strategies that rely on uniform sampling. We evaluate EnKode using three common benchmarking systems: the Bickley Jet, Lid-Driven Cavity flow with an obstacle, and real ocean currents from the National Oceanic and Atmospheric Administration (NOAA).