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Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training improves molecular property prediction remains unclear. This study evaluates transformer models for this task while addressing their limitations. We explore how pre-training dataset size and chemically informed objectives impact performance. Our results show that increasing the dataset beyond approximately 400K to 800K molecules from large-scale unlabeled databases does not enhance performance across seven datasets covering five ADME endpoints: lipophilicity, permeability, solubility (two datasets), microsomal stability (two datasets), and plasma protein binding. In contrast, domain adaptation on a small, domain-specific dataset (less than or equal 4K molecules) using multi-task regression of physicochemical properties significantly boosts performance (P-value less than 0.001). A model pre-trained on 400K molecules and adapted with domain-specific data outperforms larger models such as MolFormer and performs comparably to MolBERT. Benchmarks again

Despite recent advances, Vision Language Models (VLMs) still struggle to grasp the dynamics of the world. We note that the ability to reason about a 4D scene, challenging in itself, is further complicated by two factors. First, VLMs observe motion indirectly via its projection onto 2D images. Second, existing datasets fail to disentangle object and camera motion. To address these challenges, we present a QA generation pipeline that focuses on motion-related scene understanding. We take particular care of the entanglement of camera and object motion by casting tracking in both the traditional way and in a novel, fixed reference system, dubbed True-Motion Tracking, which provides an intuitive description of motion. From this pipeline, we generate a large-scale training dataset of 400K samples, 4DP-QA (4D Perception QA), and a 2.2K-sample benchmark, 4DP-QA-Bench. Training existing models on our dataset yields performance improvements on an external benchmark, validating the effectiveness of our method.

The rapid evolution of egocentric video analysis brings new insights into understanding human activities and intentions from a first-person perspective. Despite this progress, the fragmentation in tasks like action recognition, procedure learning, and moment retrieval, \etc, coupled with inconsistent annotations and isolated model development, hinders a holistic interpretation of video content. In response, we introduce the EAGLE (Egocentric AGgregated Language-video Engine) model and the EAGLE-400K dataset to provide a unified framework that integrates various egocentric video understanding tasks. EAGLE-400K, the \textit{first} large-scale instruction-tuning dataset tailored for egocentric video, features 400K diverse samples to enhance a broad spectrum of tasks from activity recognition to procedure knowledge learning. Moreover, EAGLE, a strong video multimodal large language model (MLLM), is designed to effectively capture both spatial and temporal information. In addition, we propose a set of evaluation metrics designed to facilitate a thorough assessment of MLLM for egocentric video understanding. Our extensive experiments demonstrate EAGLE's superior performance over existing

Recent advances have significantly improved the training efficiency of diffusion transformers. However, these techniques have largely been studied in isolation, leaving unexplored the potential synergies from combining multiple approaches. We present SR-DiT (Speedrun Diffusion Transformer), a framework that systematically integrates token routing, architectural improvements, and training modifications on top of representation alignment. Our approach achieves FID 3.49 and KDD 0.319 on ImageNet-256 using only a 140M parameter model at 400K iterations without classifier-free guidance - comparable to results from 685M parameter models trained significantly longer. To our knowledge, this is a state-of the-art result at this model size. Through extensive ablation studies, we identify which technique combinations are most effective and document both synergies and incompatibilities. We release our framework as a computationally accessible baseline for future research.

Context. The adoption of Machine Learning (ML)--enabled systems is steadily increasing. Nevertheless, there is a shortage of ML-specific quality assurance approaches, possibly because of the limited knowledge of how quality-related concerns emerge and evolve in ML-enabled systems. Objective. We aim to investigate the emergence and evolution of specific types of quality-related concerns known as ML-specific code smells, i.e., sub-optimal implementation solutions applied on ML pipelines that may significantly decrease both the quality and maintainability of ML-enabled systems. More specifically, we present a plan to study ML-specific code smells by empirically analyzing (i) their prevalence in real ML-enabled systems, (ii) how they are introduced and removed, and (iii) their survivability. Method. We will conduct an exploratory study, mining a large dataset of ML-enabled systems and analyzing over 400k commits about 337 projects. We will track and inspect the introduction and evolution of ML smells through CodeSmile, a novel ML smell detector that we will build to enable our investigation and to detect ML-specific code smells.

Metaphor, discussing one concept in terms of another, is abundant in politics and can shape how people understand important issues. We develop a computational approach to measure metaphorical language, focusing on immigration discourse on social media. Grounded in qualitative social science research, we identify seven concepts evoked in immigration discourse (e.g. "water" or "vermin"). We propose and evaluate a novel technique that leverages both word-level and document-level signals to measure metaphor with respect to these concepts. We then study the relationship between metaphor, political ideology, and user engagement in 400K US tweets about immigration. While conservatives tend to use dehumanizing metaphors more than liberals, this effect varies widely across concepts. Moreover, creature-related metaphor is associated with more retweets, especially for liberal authors. Our work highlights the potential for computational methods to complement qualitative approaches in understanding subtle and implicit language in political discourse.

Recognition of handwritten mathematical expressions allows to transfer scientific notes into their digital form. It facilitates the sharing, searching, and preservation of scientific information. We introduce MathWriting, the largest online handwritten mathematical expression dataset to date. It consists of 230k human-written samples and an additional 400k synthetic ones}. This dataset can also be used in its rendered form for offline HME recognition. One MathWriting sample consists of a formula written on a touch screen and a corresponding LaTeX expression. We also provide a normalized version of LaTeX expression to simplify the recognition task and enhance the result quality. We provide baseline performance of standard models like OCR and CTC Transformer as well as Vision-Language Models like PaLI on the dataset. The dataset together with an example colab is accessible on Github.

The vast portion of workloads employing LLMs involves answering questions grounded on PDF or scan content. We introduce the Arctic-TILT achieving accuracy on par with models 1000$\times$ its size on these use cases. It can be fine-tuned and deployed on a single 24GB GPU, lowering operational costs while processing Visually Rich Documents with up to 400k tokens. The model establishes state-of-the-art results on seven diverse Document Understanding benchmarks, as well as provides reliable confidence scores and quick inference, which are essential for processing files in large-scale or time-sensitive enterprise environments.

Despite recent progress in Multi-Modal Large Language Models (MLLMs), it remains challenging to integrate diverse tasks ranging from pixel-level perception to high-fidelity generation. Existing approaches often suffer from either restricted task extensibility or severe performance degradation due to modality interference. n this paper, we present LLMBind, an extensible framework that unifies multimodal tasks through a dual-pathway mechanism: In-Situ semantic embeddings for localization-sensitive tasks like semantic segmentation and Ex-Situ task-prompts for generation across image, video, and audio modalities. Additionally, we employ a Mixture-of-Experts (MoE) architecture to route task-specific tokens, thereby achieving modality disentanglement and mitigating negative transfer. We also curate a 400k multi-turn interactive dataset focused on iterative visual refinement to enable human-like interaction. Extensive experiments demonstrate that LLMBind achieves excellent performance across multiple perception and generation benchmarks while maintaining superior expandability.

As businesses increasingly adopt cloud technologies, they also need to be aware of new security challenges, such as server-side script attacks, to ensure the integrity of their systems and data. These scripts can steal data, compromise credentials, and disrupt operations. Unlike executables with standardized formats (e.g., ELF, PE), scripts are plaintext files with diverse syntax, making them harder to detect using traditional methods. As a result, more sophisticated approaches are needed to protect cloud infrastructures from these evolving threats. In this paper, we propose novel feature extraction and deep learning (DL)-based approaches for static script malware detection, targeting server-side threats. We extract features from plain-text code using two techniques: syntactic code highlighting (SCH) and abstract syntax tree (AST) construction. SCH leverages complex regexes to parse syntactic elements of code, such as keywords, variable names, etc. ASTs generate a hierarchical representation of a program's syntactic structure. We then propose a sequential and a graph-based model that exploits these feature representations to detect script malware. We evaluate our approach on more t

Existing image editing tools, while powerful, typically disregard the underlying 3D geometry from which the image is projected. As a result, edits made using these tools may become detached from the geometry and lighting conditions that are at the foundation of the image formation process. In this work, we formulate the newt ask of language-guided 3D-aware editing, where objects in an image should be edited according to a language instruction in context of the underlying 3D scene. To promote progress towards this goal, we release OBJECT: a dataset consisting of 400K editing examples created from procedurally generated 3D scenes. Each example consists of an input image, editing instruction in language, and the edited image. We also introduce 3DIT : single and multi-task models for four editing tasks. Our models show impressive abilities to understand the 3D composition of entire scenes, factoring in surrounding objects, surfaces, lighting conditions, shadows, and physically-plausible object configurations. Surprisingly, training on only synthetic scenes from OBJECT, editing capabilities of 3DIT generalize to real-world images.

We investigated the thermoelectric properties of the 2D monolayer of WX2N4 using Density Functional Theory combined with Boltzmann Transport Equation. We obtained an outstanding thermoelectric figure of merit of 0.91 at 400K for p-type WGe2N4, whether it showed a ZT value of 0.56 for n-type at the same temperature. On the other hand, the WSi2N4 showed significantly low ZT at room temperature.

4D human sensing and modeling are fundamental tasks in vision and graphics with numerous applications. With the advances of new sensors and algorithms, there is an increasing demand for more versatile datasets. In this work, we contribute HuMMan, a large-scale multi-modal 4D human dataset with 1000 human subjects, 400k sequences and 60M frames. HuMMan has several appealing properties: 1) multi-modal data and annotations including color images, point clouds, keypoints, SMPL parameters, and textured meshes; 2) popular mobile device is included in the sensor suite; 3) a set of 500 actions, designed to cover fundamental movements; 4) multiple tasks such as action recognition, pose estimation, parametric human recovery, and textured mesh reconstruction are supported and evaluated. Extensive experiments on HuMMan voice the need for further study on challenges such as fine-grained action recognition, dynamic human mesh reconstruction, point cloud-based parametric human recovery, and cross-device domain gaps.

It has been reported that graphite hosts room temperature superconductivity. Here we provide new results that confirm these claims on different samples of highly oriented pyrolytic graphite (HOPG) and commercial flexible graphite gaskets (FGG). After subtraction of the intrinsic graphite diamagnetism, magnetization measurements show convoluted ferromagnetism and superconducting-like hysteresis loops. The ferromagnetism is deconvoluted by fitting with a sigmoidal function and subtracting it from the data. The obtained superconducting-like hysteresis loops are followed to the highest available temperature, 400K. The extrapolation of the decrease of its moment width with temperature indicates a transition temperature T$_{c}$$\sim$ 550K$\pm$50K for all samples. Electrical resistance measurements confirm the existence at these temperatures of a transition in HOPG samples, albeit without percolation. Besides, the FGG show transitions at temperatures (70K, 270K) near to those reported previously on intercalated-deintercalated graphite, confirming the general character of these superconducting transitions. These results are the first steps in the unveiling of the above room temperature sup

We present, Naamapadam, the largest publicly available Named Entity Recognition (NER) dataset for the 11 major Indian languages from two language families. The dataset contains more than 400k sentences annotated with a total of at least 100k entities from three standard entity categories (Person, Location, and, Organization) for 9 out of the 11 languages. The training dataset has been automatically created from the Samanantar parallel corpus by projecting automatically tagged entities from an English sentence to the corresponding Indian language translation. We also create manually annotated testsets for 9 languages. We demonstrate the utility of the obtained dataset on the Naamapadam-test dataset. We also release IndicNER, a multilingual IndicBERT model fine-tuned on Naamapadam training set. IndicNER achieves an F1 score of more than $80$ for $7$ out of $9$ test languages. The dataset and models are available under open-source licences at https://ai4bharat.iitm.ac.in/naamapadam.