Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery.

This paper examines how science fiction destabilises ontological categories by measuring conceptual permeability across the terms human, animal, and machine using masked language modelling (MLM). Drawing on corpora of science fiction (Gollancz SF Masterworks) and general fiction (NovelTM), we operationalise Darko Suvin's theory of estrangement as computationally measurable deviation in token prediction, using RoBERTa to generate lexical substitutes for masked referents and classifying them via Gemini. We quantify conceptual slippage through three metrics: retention rate, replacement rate, and entropy, mapping the stability or disruption of category boundaries across genres. Our findings reveal that science fiction exhibits heightened conceptual permeability, particularly around machine referents, which show significant cross-category substitution and dispersion. Human terms, by contrast, maintain semantic coherence and often anchor substitutional hierarchies. These patterns suggest a genre-specific restructuring within anthropocentric logics. We argue that estrangement in science fiction operates as a controlled perturbation of semantic norms, detectable through probabilistic modelling, and that MLMs, when used critically, serve as interpretive instruments capable of surfacing genre-conditioned ontological assumptions. This study contributes to the methodological repertoire of computational literary studies and offers new insights into the linguistic infrastructure of science fiction.

Deep models are used for molecular property prediction, yet they are often hard to interpret and may rely on spurious context rather than causal structure, which degrades reliability under distribution shift and harms predictive performance. We introduce CLaP, Causal Layerwise Peeling, a framework which separates causal signal from context in a layerwise manner and integrates diverse graph representations of molecules. At each layer, a causal block performs a soft split into causal and trivial branches, fuses causal evidence across modalities, and progressively peels batch-coupled context to concentrate on label-relevant structure, thereby limiting shortcut signals and stabilizing layerwise refinement. We also obtain atom-level causal saliency maps that highlight substructures responsible for a prediction, providing actionable guidance for targeted molecular edits. Case studies confirm the accuracy of these maps and their alignment with chemical intuition. By peeling context from cause at every layer, the model delivers predictors that are accurate and interpretable for molecular design. Designing molecules with desired properties is a central goal in drug discovery and materials design (Sanchez-Lengeling & Aspuru-Guzik, 2018). Graph-based deep learning is effective for property prediction (Wu et al., 2018; Hinton et al., 2006; Bengio & LeCun, 2007; Goodfellow et al., 2016). However, models often exploit spurious correlations tied to datasets or batches (Geirhos et al., 2020), which hurts reliability under distribution shift.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery.

Discovering molecules with desirable molecular properties, including ADMET profiles, is of great importance in drug discovery. Existing approaches typically employ deep learning models, such as Graph Neural Networks (GNNs) and Transformers, to predict these molecular properties by learning from diverse chemical information. However, these models often fail to efficiently capture and utilize the hierarchical nature of molecular structures, and often lack mechanisms for effective interaction among multi-level features. To address these limitations, we propose a Hierarchical Interaction Message Passing Mechanism, which serves as the foundation of our novel model, the Hierarchical Interaction Message Net (HimNet). Our method enables interaction-aware representation learning across atomic, motif, and molecular levels via hierarchical attention-guided message passing. This design allows HimNet to effectively balance global and local information, ensuring rich and task-relevant feature extraction for downstream property prediction tasks, such as Blood-Brain Barrier Permeability (BBBP). We systematically evaluate HimNet on eleven datasets, including eight widely-used MoleculeNet benchmarks and three challenging, high-value datasets for metabolic stability, malaria activity, and liver microsomal clearance, covering a broad range of pharmacologically relevant properties. Extensive experiments demonstrate that HimNet achieves the best or near-best performance in most molecular property prediction tasks. Furthermore, our method exhibits promising hierarchical interpretability, aligning well with chemical intuition on representative molecules. We believe that HimNet offers an accurate and efficient solution for molecular activity and ADMET property prediction, contributing to advanced decision-making in the early stages of drug discovery.

Predicting microporosity and permeability in clastic reservoirs is a challenge in reservoir quality assessment, especially in formations where direct measurements are difficult or expensive. These reservoir properties are fundamental in determining a reser voir's capacity for fluid storage and transmission, yet conventional methods for evaluating them, such as Mercury Injection Capillary Pressure (MICP) and Scanning Electron Microscopy (SEM), are resource - intensive. The aim of this study is to develop a cost - effective machine learning model to predict complex reservoir properties using readily available field data and basic laboratory analyses. A Random Forest classifier was employed, utilizing key geological parameters such as porosity, grain size distri bution, and spectral gamma - ray (SGR) measurements. An uncertainty analysis was applied to account for natural variability, expanding the dataset, and enhancing the model's robustness. The model achieved a high level of accuracy in predicting microporosity (93%) and permeability levels (88%). By using easily obtainable data, this model reduces the reliance on expensive laboratory methods, making it a valuable tool for early - stage exploration, especially in remote or offshore environments. The integration of machine learning with uncertainty analysis provides a reliable and cost - effective approach for evaluating key reservoir properties in siliciclastic formations. This model offers a practical solution to improve reservoir quality assessments, enabling more i nformed decision - making and optimizing exploration efforts.

Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset generated from high-fidelity numerical simulations to capture the intricate interaction between CO2 and water at the pore scale. The dataset consists of 624 2D samples, each of size 512x512 with a resolution of 35 {\mu}m, covering 100 time steps under a constant CO2 injection rate. It includes various levels of heterogeneity, represented by different grain sizes with random variation in spacing, offering a robust testbed for developing predictive models. This dataset provides high-resolution temporal and spatial information crucial for benchmarking machine learning models.

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in interpreting molecular structures, their instruction datasets are limited to the specific knowledge from task-oriented datasets and do not fully cover the fundamental characteristics of molecules, hindering their abilities as general-purpose molecular assistants. To address this issue, we propose Mol-LLaMA, a large molecular language model that grasps the general knowledge centered on molecules via multi-modal instruction tuning. To this end, we design key data types that encompass the fundamental features of molecules, incorporating essential knowledge from molecular structures. In addition, to improve understanding of molecular features, we introduce a module that integrates complementary information from different molecular encoders, leveraging the distinct advantages of different molecular representations. Our experimental results demonstrate that Mol-LLaMA is capable of comprehending the general features of molecules and generating relevant responses to users' queries with detailed explanations, implying its potential as a general-purpose assistant for molecular analysis. Our project page is at https://mol-llama.github.io/.

This study focuses on membrane-based systems for CO$_2$ separation, addressing the urgent need for efficient carbon capture solutions to mitigate climate change. Linear regression models, based on membrane equations, were utilized to estimate key parameters, including porosity ($\epsilon$) of 0.4805, Kozeny constant (K) of 2.9084, specific surface area ($\sigma$) of 105.3272 m$^2$/m$^3$, mean pressure (Pm) of 6.2166 MPa, viscosity ($\mu$) of 0.1997 Ns/m$^2$, and gas flux (Jg) of 3.2559 kg m$^{-2}$ s$^{-1}$. These parameters were derived from the analysis of synthetic datasets using linear regression. The study also provides insights into the performance of the membrane, with a flow rate (Q) of 9.8778 $\times$ 10$^{-4}$ m$^3$/s, an injection pressure (P$_1$) of 2.8219 MPa, and an exit pressure (P$_2$) of 2.5762 MPa. The permeability value of 0.045 for CO$_2$ indicates the potential for efficient separation. Optimizing membrane properties to selectively block CO$_2$ while allowing other gases to pass is crucial for improving carbon capture efficiency. By integrating these technologies into industrial processes, significant reductions in greenhouse gas emissions can be achieved, fostering a circular carbon economy and contributing to global climate goals. This study also explores how artificial intelligence (AI) can aid in designing membranes for carbon capture, addressing the global climate change challenge and supporting the Sustainable Development Goals (SDGs) set by the United Nations.

Challenges lie in the optimization of the process due to the lack of understanding of key characteristic of textile fabrics - permeability. The difficulty is mainly related to the nature of multiple lengths scales being involved in the flow kinematics across this type of porous media. At microscale, the resin flows between individual fibres, which has a typical length of micrometer; whereas, larger pores of the size of millimeters exist between the fiber bundles that are woven together, which leads to a clear fluid region at this commonly-called mesoscale. If one considers the problem with a unified length scale, at millimeter order of magnitude, the microscale flow needs to be described with Darcy's law, and the mesoscale flow with Stokes equation. Then, the problem becomes a two-domain problem, for which an interfacial behavior between the Darcy region and the Stokes region has to be introduced. Previous studies [1] have shown that a term may be necessary to be added to the Darcy's law to incorporate the effect of such an interface. This leads to the well-known Brinkman equation [2]. The Stokes-Brinkman equation can then be formulated to convert the two-domain problem into a single domain problem, simplifying the solution procedure, see e.g.