Spread through air spaces (STAS) represents a newly identified aggressive pattern in lung cancer, which is known to be associated with adverse prognostic factors and complex pathological features. Pathologists currently rely on time consuming manual assessments, which are highly subjective and prone to variation. This highlights the urgent need for automated and precise diag nostic solutions. 2,970 lung cancer tissue slides are comprised from multiple centers, re-diagnosed them, and constructed and publicly released three lung cancer STAS datasets: STAS CSU (hospital), STAS TCGA, and STAS CPTAC. All STAS datasets provide corresponding pathological feature diagnoses and related clinical data. To address the bias, sparse and heterogeneous nature of STAS, we propose an scale-aware multiple instance learning(SMILE) method for STAS diagnosis of lung cancer. By introducing a scale-adaptive attention mechanism, the SMILE can adaptively adjust high attention instances, reducing over-reliance on local regions and promoting consistent detection of STAS lesions. Extensive experiments show that SMILE achieved competitive diagnostic results on STAS CSU, diagnosing 251 and 319 STAS samples in CPTAC andTCGA,respectively, surpassing clinical average AUC. The 11 open baseline results are the first to be established for STAS research, laying the foundation for the future expansion, interpretability, and clinical integration of computational pathology technologies. The datasets and code are available at https://anonymous.4open.science/r/IJCAI25-1DA1.

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the common use of molecule graphs in predicting molecular properties, most methods in molecular language modeling rely heavily on SMILES sequences. This preference is because the task involves generating a sequence of multiple tokens using transformer-based models. Therefore, a main challenge is determining how to integrate graph data, which contains structural and spatial information about molecules, with text data. In addition, simply using both 1D SMILES text and 2D graph as inputs without addressing how they align and represent the molecule structure in different modalities makes it challenging to fully utilize structural knowledge about molecules. To this end, we propose GraphT5, a multi-modal framework that integrates 1D SMILES text and 2D graph representations of molecules for molecular language modeling. Specifically, we introduce a novel cross-token attention module in GraphT5 to bridge the gap arising from the fundamental differences between the two modalities of molecule representations. Cross-token attention exploits implicit information between SMILES and graphs of molecules, resulting from their interactions at a fine-grained token level that benefits molecular language modeling. Extensive experiments including molecule captioning, IUPAC name prediction tasks, and case studies show that our GraphT5 outperforms the latest baseline approaches, which validates the effectiveness of our GraphT5 in sufficiently utilizing 1D SMILES text and 2D graph representations.

We introduce a novel molecular representation through Algebraic Data Types (ADTs) - composite data structures formed through the combination of simpler types that obey algebraic laws. By explicitly considering how the datatype of a representation constrains the operations which may be performed, we ensure meaningful inference can be performed over generative models (programs with sample} and score operations). This stands in contrast to string-based representations where string-type operations may only indirectly correspond to chemical and physical molecular properties, and at worst produce nonsensical output. The ADT presented implements the Dietz representation for molecular constitution via multigraphs and bonding systems, and uses atomic coordinate data to represent 3D information and stereochemical features. This creates a general digital molecular representation which surpasses the limitations of the string-based representations and the 2D-graph based models on which they are based. In addition, we present novel support for quantum information through representation of shells, subshells, and orbitals, greatly expanding the representational scope beyond current approaches, for instance in Molecular Orbital theory. The framework's capabilities are demonstrated through key applications: Bayesian probabilistic programming is demonstrated through integration with LazyPPL, a lazy probabilistic programming library; molecules are made instances of a group under rotation, necessary for geometric learning techniques which exploit the invariance of molecular properties under different representations; and the framework's flexibility is demonstrated through an extension to model chemical reactions. After critiquing previous representations, we provide an open-source solution in Haskell - a type-safe, purely functional programming language.

Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success, they typically overlook the 3D conformational details and internal spatial organization of molecules. This oversight makes it challenging to predict reactants that conform to genuine chemical principles, particularly when dealing with complex molecular structures, such as polycyclic and heteroaromatic compounds. In response to this challenge, we introduce a novel transformer-based, template-free approach that incorporates 3D conformer data and spatial information. Our approach includes an Atom-align Fusion module that integrates 3D positional data at the input stage, ensuring correct alignment between atom tokens and their respective 3D coordinates. Additionally, we propose a Distance-weighted Attention mechanism that refines the self-attention process, constricting the model s focus to relevant atom pairs in 3D space. Extensive experiments on the USPTO-50K dataset demonstrate that our model outperforms previous template-free methods, setting a new benchmark for the field. A case study further highlights our method s ability to predict reasonable and accurate reactants.

Smile (Statistical Machine Intelligence and Learning Engine) is a fast and comprehensive machine learning, NLP, linear algebra, graph, interpolation, and visualization system in Java and Scala. With advanced data structures and algorithms, Smile delivers state-of-art performance. Smile is well documented and please check out the project website for programming guides and more information. Smile covers every aspect of machine learning, including classification, regression, clustering, association rule mining, feature selection, manifold learning, multidimensional scaling, genetic algorithms, missing value imputation, efficient nearest neighbor search, etc. Feature Selection: Genetic Algorithm based Feature Selection, Ensemble Learning based Feature Selection, TreeSHAP, Signal Noise ratio, Sum Squares ratio. You can use the libraries through Maven central repository by adding the following to your project pom.xml file.

The mixture of Expert (MoE) parallelism is a recent advancement that scales up the model size with constant computational cost. MoE selects different sets of parameters (i.e., experts) for each incoming token, resulting in a sparsely-activated model. Despite several successful applications of MoE, its training efficiency degrades significantly as the number of experts increases. The routing stage in MoE relies on the efficiency of the All2All communication collective, which suffers from network congestion and has poor scalability. To mitigate these issues, we introduce SMILE, which exploits heterogeneous network bandwidth and splits a single-step routing into bi-level routing. Our experimental results show that the proposed method obtains a 2.5x speedup over Switch Transformer in terms of pretraining throughput on the Colossal Clean Crawled Corpus without losing any convergence speed.

Link prediction is the task of inferring missing links between entities in knowledge graphs. Embedding-based methods have shown effectiveness in addressing this problem by modeling relational patterns in triples. However, the link prediction task often requires contextual information in entity neighborhoods, while most existing embedding-based methods fail to capture it. Additionally, little attention is paid to the diversity of entity representations in different contexts, which often leads to false prediction results. In this situation, we consider that the schema of knowledge graph contains the specific contextual information, and it is beneficial for preserving the consistency of entities across contexts. In this paper, we propose a novel Schema-augmented Multi-level contrastive LEarning framework (SMiLE) to conduct knowledge graph link prediction. Specifically, we first exploit network schema as the prior constraint to sample negatives and pre-train our model by employing a multi-level contrastive learning method to yield both prior schema and contextual information. Then we fine-tune our model under the supervision of individual triples to learn subtler representations for link prediction. Extensive experimental results on four knowledge graph datasets with thorough analysis of each component demonstrate the effectiveness of our proposed framework against state-of-the-art baselines. The implementation of SMiLE is available at https://github.com/GKNL/SMiLE.

How can something understood as the universal symbol for joy so easily become the makings of our worst nightmares? Unhappy, unsettling smiles--like those in Todd Phillips' Joker or the truly chilling masks donned by Ethan Hawke in last year's The Black Phone--appear here to stay as fixtures of the horror genre. Paramount's new flick, directed by Parker Finn, makes the concept its very premise, with the movie following a psychiatrist plagued by smiles everywhere she turns. Baseball fans got a taste of her strife thanks to a stunt marketing campaign for Smile featuring actors smiling creepily behind the dugout. Whereas the 2018 horror film Truth or Dare used CGI to stretch the smiles of the actors like a Snapchat filter befitting the uncanny valley, the smiles in Smile for the most part do not appear digitally modified, by my estimate.

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional prediction. However, most of the existing deep learning models for molecule design usually require a big dataset and have a black-box architecture, which makes it difficult to interpret their design logic. Here we propose Generative Molecular Transformer (GMTransformer), a probabilistic neural network model for generative design of molecules. Our model is built on the blank filling language model originally developed for text processing, which has demonstrated unique advantages in learning the "molecules grammars" with high-quality generation, interpretability, and data efficiency. Benchmarked on the MOSES datasets, our models achieve high novelty and Scaf compared to other baselines. The probabilistic generation steps have the potential in tinkering molecule design due to their capability of recommending how to modify existing molecules with explanation, guided by the learned implicit molecule chemistry. The source code and datasets can be accessed freely at https://github.com/usccolumbia/GMTransformer

These SMILES can be analysed using the RDKit library to get information about the atoms and bonds in the molecules. Molecular fingerprinting is a vectorized representation of molecules capturing precise details of atomic configurations. During the featurization process, a molecule is decomposed into substructures (e.g., fragments) of a fixed-length binary fingerprint assembled into an array whose each element is either 1 or 0. For this project, I implemented atomic and bond-level featurization and molecule-level (global) featurization in DeepChem, specific to D-MPNN model requirements. The D-MPNN paper [1] suggested 133 features for each atom and 14 features for each bond in a molecule. The individual features are extracted from SMILES using RDKit library and one-hot encoded to get vectorized representation.