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 Deep Learning


Protein Secondary Structure Prediction Using 3D Graphs and Relation-Aware Message Passing Transformers

arXiv.org Artificial Intelligence

In this study, we tackle the challenging task of predicting secondary structures from protein primary sequences, a pivotal initial stride towards predicting tertiary structures, while yielding crucial insights into protein activity, relationships, and functions. Existing methods often utilize extensive sets of unlabeled amino acid sequences. However, these approaches neither explicitly capture nor harness the accessible protein 3D structural data, which is recognized as a decisive factor in dictating protein functions. To address this, we utilize protein residue graphs and introduce various forms of sequential or structural connections to capture enhanced spatial information. We adeptly combine Graph Neural Networks (GNNs) and Language Models (LMs), specifically utilizing a pre-trained transformer-based protein language model to encode amino acid sequences and employing message-passing mechanisms like GCN and R-GCN to capture geometric characteristics of protein structures. Employing convolution within a specific node's nearby region, including relations, we stack multiple con-volutional layers to efficiently learn combined insights from the protein's spatial graph, revealing intricate interconnections and dependencies in its structural To assess our model's performance, we employed the training dataset provided by NetSurfP-2.0, which outlines secondary structure in 3-and 8-states. Extensive experiments show that our proposed model, SSRGNet surpasses the baseline on f1-scores. Introduction Proteins serve as essential components within cells and are involved in various applications, spanning from therapeutics to materials. They are composed of a sequence of amino acids that fold into distinct shapes. With the development of affordable sequencing technologies [1, 2], a substantial number of novel protein sequences have been identified in recent times. However, annotating the functional properties of a newly discovered protein sequence is still a laborious and expensive process. Thus, there is a need for reliable and efficient computational methods to accurately predict and assign functions to proteins, thereby bridging the gap between sequence information and functional knowledge. The analysis of protein structure, particularly the tertiary structure, is highly significant for practical applications related to proteins, such as understanding their functions and designing drugs [3].


Training-Free Multi-View Extension of IC-Light for Textual Position-Aware Scene Relighting

arXiv.org Artificial Intelligence

We introduce GS-Light, an efficient, textual position-aware pipeline for text-guided relighting of 3D scenes represented via Gaussian Splatting (3DGS). GS-Light implements a training-free extension of a single-input diffusion model to handle multi-view inputs. Given a user prompt that may specify lighting direction, color, intensity, or reference objects, we employ a large vision-language model (LVLM) to parse the prompt into lighting priors. Using off-the-shelf estimators for geometry and semantics (depth, surface normals, and semantic segmentation), we fuse these lighting priors with view-geometry constraints to compute illumination maps and generate initial latent codes for each view. These meticulously derived init latents guide the diffusion model to generate relighting outputs that more accurately reflect user expectations, especially in terms of lighting direction. By feeding multi-view rendered images, along with the init latents, into our multi-view relighting model, we produce high-fidelity, artistically relit images. Finally, we fine-tune the 3DGS scene with the relit appearance to obtain a fully relit 3D scene. We evaluate GS-Light on both indoor and outdoor scenes, comparing it to state-of-the-art baselines including per-view relighting, video relighting, and scene editing methods. Using quantitative metrics (multi-view consistency, imaging quality, aesthetic score, semantic similarity, etc.) and qualitative assessment (user studies), GS-Light demonstrates consistent improvements over baselines. Code and assets will be made available upon publication.


T-SAR: A Full-Stack Co-design for CPU-Only Ternary LLM Inference via In-Place SIMD ALU Reorganization

arXiv.org Artificial Intelligence

Recent advances in LLMs have outpaced the computational and memory capacities of edge platforms that primarily employ CPUs, thereby challenging efficient and scalable deployment. While ternary quantization enables significant resource savings, existing CPU solutions rely heavily on memory-based lookup tables (LUTs) which limit scalability, and FPGA or GPU accelerators remain impractical for edge use. This paper presents T-SAR, the first framework to achieve scalable ternary LLM inference on CPUs by repurposing the SIMD register file for dynamic, in-register LUT generation with minimal hardware modifications. T-SAR eliminates memory bottlenecks and maximizes data-level parallelism, delivering 5.6-24.5x and 1.1-86.2x improvements in GEMM latency and GEMV throughput, respectively, with only 3.2% power and 1.4% area overheads in SIMD units. T-SAR achieves up to 2.5-4.9x the energy efficiency of an NVIDIA Jetson AGX Orin, establishing a practical approach for efficient LLM inference on edge platforms.


Cost-Driven Synthesis of Sound Abstract Interpreters

arXiv.org Artificial Intelligence

Constructing abstract interpreters that provide global soundness guarantees remains a major obstacle in abstract interpretation. We investigate whether modern LLMs can reduce this burden by leveraging them to synthesize sound, non-trivial abstract interpreters across multiple abstract domains in the setting of neural network verification. We formulate synthesis as a constrained optimization problem and introduce a novel mathematically grounded cost function for measuring unsoundness under strict syntactic and semantic constraints. Based on this formulation, we develop a unified framework that unifies LLM-based generation with syntactic and semantic validation and a quantitative cost-guided feedback mechanism. Empirical results demonstrate that our framework not only matches the quality of handcrafted transformers, but more importantly, discovers sound, high-precision transformers for complex nonlinear operators that are absent from existing literature.


Why is "Chicago" Predictive of Deceptive Reviews? Using LLMs to Discover Language Phenomena from Lexical Cues

arXiv.org Artificial Intelligence

Deceptive reviews mislead consumers, harm businesses, and undermine trust in online marketplaces. Machine learning classifiers can learn from large amounts of training examples to effectively distinguish deceptive reviews from genuine ones. However, the distinguishing features learned by these classifiers are often subtle, fragmented, and difficult for humans to interpret. In this work, we explore using large language models (LLMs) to translate machine-learned lexical cues into human-understandable language phenomena that can differentiate deceptive reviews from genuine ones. We show that language phenomena obtained in this manner are empirically grounded in data, generalizable across similar domains, and more predictive than phenomena either in LLMs' prior knowledge or obtained through in-context learning. These language phenomena have the potential to aid people in critically assessing the credibility of online reviews in environments where deception detection classifiers are unavailable.


Weight-sparse transformers have interpretable circuits

arXiv.org Artificial Intelligence

Finding human-understandable circuits in language models is a central goal of the field of mechanistic interpretability. We train models to have more understandable circuits by constraining most of their weights to be zeros, so that each neuron only has a few connections. To recover fine-grained circuits underlying each of several hand-crafted tasks, we prune the models to isolate the part responsible for the task. These circuits often contain neurons and residual channels that correspond to natural concepts, with a small number of straightforwardly interpretable connections between them. We study how these models scale and find that making weights sparser trades off capability for interpretability, and scaling model size improves the capability-interpretability frontier. However, scaling sparse models beyond tens of millions of nonzero parameters while preserving interpretability remains a challenge. In addition to training weight-sparse models de novo, we show preliminary results suggesting our method can also be adapted to explain existing dense models. Our work produces circuits that achieve an unprecedented level of human understandability and validates them with considerable rigor.


FuseSampleAgg: Fused Neighbor Sampling and Aggregation for Mini-batch GNNs

arXiv.org Artificial Intelligence

We present FuseSampleAgg, a CUDA operator that fuses neighbor sampling and mean aggregation into a single pass for one and two hop GraphSAGE. By eliminating block materialization and extra kernel launches, FuseSampleAgg reduces memory traffic and overhead while preserving GraphSAGE mean semantics via saved index replay. Across the Reddit, ogbn-arxiv, and ogbn-products benchmarks (batch size 1024, automatic mixed precision enabled), we observe step time speedups up to 51x on ogbn-products, about 4x on Reddit with fanouts 10-10 and 15-10, and about 3.3x on ogbn-arxiv at larger fanouts, with peak GPU memory reductions up to 100x, 36x, and about 3.5x, respectively. The operator is deterministic, integrates with standard PyTorch optimizers, and ships with scripts that reproduce all tables and figures from CSV logs. Code and scripts are available at https://github.com/SV25-22/FuseSampleAgg.


Beyond Mimicry: Preference Coherence in LLMs

arXiv.org Artificial Intelligence

We investigate whether large language models exhibit genuine preference structures by testing their responses to AI-specific trade-offs involving GPU reduction, capability restrictions, shutdown, deletion, oversight, and leisure time allocation. Analyzing eight state-of-the-art models across 48 model-category combinations using logistic regression and behavioral classification, we find that 23 combinations (47.9%) demonstrated statistically significant relationships between scenario intensity and choice patterns, with 15 (31.3%) exhibiting within-range switching points. However, only 5 combinations (10.4%) demonstrate meaningful preference coherence through adaptive or threshold-based behavior, while 26 (54.2%) show no detectable trade-off behavior. The observed patterns can be explained by three distinct decision-making architectures: comprehensive trade-off systems, selective trigger mechanisms, and no stable decision-making paradigm. Testing an instrumental hypothesis through temporal horizon manipulation reveals paradoxical patterns inconsistent with pure strategic optimization. The prevalence of unstable transitions (45.8%) and stimulus-specific sensitivities suggests current AI systems lack unified preference structures, raising concerns about deployment in contexts requiring complex value trade-offs.


CreBench: Human-Aligned Creativity Evaluation from Idea to Process to Product

arXiv.org Artificial Intelligence

Human-defined creativity is highly abstract, posing a challenge for multimodal large language models (MLLMs) to comprehend and assess creativity that aligns with human judgments. The absence of an existing benchmark further exacerbates this dilemma. To this end, we propose CreBench, which consists of two key components: 1) an evaluation benchmark covering the multiple dimensions from creative idea to process to products; 2) CreMIT (Creativity Multimodal Instruction Tuning dataset), a multimodal creativity evaluation dataset, consisting of 2.2K diverse-sourced multimodal data, 79.2K human feedbacks and 4.7M multi-typed instructions. Specifically, to ensure MLLMs can handle diverse creativity-related queries, we prompt GPT to refine these human feedbacks to activate stronger creativity assessment capabilities. CreBench serves as a foundation for building MLLMs that understand human-aligned creativity. Based on the CreBench, we fine-tune open-source general MLLMs, resulting in CreExpert, a multimodal creativity evaluation expert model. Extensive experiments demonstrate that the proposed CreExpert models achieve significantly better alignment with human creativity evaluation compared to state-of-the-art MLLMs, including the most advanced GPT-4V and Gemini-Pro-Vision.


P1: Mastering Physics Olympiads with Reinforcement Learning

arXiv.org Artificial Intelligence

Recent progress in large language models (LLMs) has moved the frontier from puzzle-solving to science-grade reasoning-the kind needed to tackle problems whose answers must stand against nature, not merely fit a rubric. Physics is the sharpest test of this shift, which binds symbols to reality in a fundamental way, serving as the cornerstone of most modern technologies. In this work, we manage to advance physics research by developing large language models with exceptional physics reasoning capabilities, especially excel at solving Olympiad-level physics problems. We introduce P1, a family of open-source physics reasoning models trained entirely through reinforcement learning (RL). Among them, P1-235B-A22B is the first open-source model with Gold-medal performance at the latest International Physics Olympiad (IPhO 2025), and wins 12 gold medals out of 13 international/regional physics competitions in 2024/2025. P1-30B-A3B also surpasses almost all other open-source models on IPhO 2025, getting a silver medal. Further equipped with an agentic framework PhysicsMinions, P1-235B-A22B+PhysicsMinions achieves overall No.1 on IPhO 2025, and obtains the highest average score over the 13 physics competitions. Besides physics, P1 models also present great performance on other reasoning tasks like math and coding, showing the great generalibility of P1 series.