Daily Arxiv

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SWE-Compass: Towards Unified Evaluation of Agentic Coding Abilities for Large Language Models

Perceptually Aligning Representations of Music via Noise-Augmented Autoencoders

Rethinking Metrics and Diffusion Architecture for 3D Point Cloud Generation

DeepEyesV2: Toward Agentic Multimodal Model

MERaLiON-SER: Robust Speech Emotion Recognition Model for English and SEA Languages

Minimal and Mechanistic Conditions for Behavioral Self-Awareness in LLMs

multiMentalRoBERTa: A Fine-tuned Multiclass Classifier for Mental Health Disorder

Addressing divergent representations from causal interventions on neural networks

Alternative Fairness and Accuracy Optimization in Criminal Justice

Leveraging LLM-based agents for social science research: insights from citation network simulations

Conversational Collective Intelligence (CCI) using Hyperchat AI in a Real-world Forecasting Task

Explaining Human Choice Probabilities with Simple Vector Representations

Development of the Bioinspired Tendon-Driven DexHand 021 with Proprioceptive Compliance Control

GraphCliff: Short-Long Range Gating for Subtle Differences but Critical Changes

AutoAdv: Automated Adversarial Prompting for Multi-Turn Jailbreaking of Large Language Models

MM-UNet: Morph Mamba U-shaped Convolutional Networks for Retinal Vessel Segmentation

RobustFSM: Submodular Maximization in Federated Setting with Malicious Clients

Tool Zero: Training Tool-Augmented LLMs via Pure RL from Scratch

Reg-DPO: SFT-Regularized Direct Preference Optimization with GT-Pair for Improving Video Generation

Reasoning Planning for Language Models

Aligning Brain Signals with Multimodal Speech and Vision Embeddings

Calibrating and Rotating: A Unified Framework for Weight Conditioning in PEFT

FedAdamW: A Communication-Efficient Optimizer with Convergence and Generalization Guarantees for Federated Large Models

Beyond Data Scarcity Optimizing R3GAN for Medical Image Generation from Small Datasets

Inside CORE-KG: Evaluating Structured Prompting and Coreference Resolution for Knowledge Graphs

Learning from N-Tuple Data with M Positive Instances: Unbiased Risk Estimation and Theoretical Guarantees

Universal Spectral Tokenization via Self-Supervised Panchromatic Representation Learning

DynaSpec: Context-aware Dynamic Speculative Sampling for Large-Vocabulary Language Models

Meronymic Ontology Extraction via Large Language Models

Robust Driving Control for Autonomous Vehicles: An Intelligent General-sum Constrained Adversarial Reinforcement Learning Approach

DPCformer: An Interpretable Deep Learning Model for Genomic Prediction in Crops

The Markovian Thinker

scUnified: An AI-Ready Standardized Resource for Single-Cell RNA Sequencing Analysis

Data-Centric Elastic Pipeline Parallelism for Efficient Long-Context LLM Training

Security-aware Semantic-driven ISAC via Paired Adversarial Residual Networks

TimeMosaic: Temporal Heterogeneity Guided Time Series Forecasting via Adaptive Granularity Patch and Segment-wise Decoding

Pure Vision Language Action (VLA) Models: A Comprehensive Survey

UniPixel: Unified Object Referring and Segmentation for Pixel-Level Visual Reasoning

Assisting the Grading of a Handwritten General Chemistry Exam with Artificial Intelligence

Privacy-Preserving Personalization in Education: A Federated Recommender System for Student Performance Prediction

UNO: Unifying One-stage Video Scene Graph Generation via Object-Centric Visual Representation Learning

Normality and the Turing Test

GUARD: Guideline Upholding Test through Adaptive Role-play and Jailbreak Diagnostics for LLMs

Cross-Platform E-Commerce Product Categorization and Recategorization: A Multimodal Hierarchical Classification Approach

ANO : Faster is Better in Noisy Landscape

Generative Medical Event Models Improve with Scale

ComoRAG: A Cognitive-Inspired Memory-Organized RAG for Stateful Long Narrative Reasoning

LLMCARE: early detection of cognitive impairment via transformer models enhanced by LLM-generated synthetic data

Oblivionis: A Lightweight Learning and Unlearning Framework for Federated Large Language Models

Rethinking Tokenization for Rich Morphology: The Dominance of Unigram over BPE and Morphological Alignment

Discovering Spatial Correlations of Earth Observations for weather forecasting by using Graph Structure Learning

Forecasting When to Forecast: Accelerating Diffusion Models with Confidence-Gated Taylor

Universal Neurons in GPT-2: Emergence, Persistence, and Functional Impact

Embedding-Aware Quantum-Classical SVMs for Scalable Quantum Machine Learning

RaGS: Unleashing 3D Gaussian Splatting from 4D Radar and Monocular Cues for 3D Object Detection

Controllable Hybrid Captioner for Improved Long-form Video Understanding

Steering Out-of-Distribution Generalization with Concept Ablation Fine-Tuning

When Person Re-Identification Meets Event Camera: A Benchmark Dataset and An Attribute-guided Re-Identification Framework

Evaluating LLM-based Workflows for Switched-Mode Power Supply Design

Monitoring Risks in Test-Time Adaptation

White-Basilisk: A Hybrid Model for Code Vulnerability Detection

Bridging the Plausibility-Validity Gap by Fine-Tuning a Reasoning-Enhanced LLM for Chemical Synthesis and Discovery

CoRe: Benchmarking LLMs Code Reasoning Capabilities through Static Analysis Tasks

DP-Fusion: Token-Level Differentially Private Inference for Large Language Models

Meta SecAlign: A Secure Foundation LLM Against Prompt Injection Attacks

GPT, But Backwards: Exactly Inverting Language Model Outputs

Visual Structures Helps Visual Reasoning: Addressing the Binding Problem in VLMs

ReCode: Updating Code API Knowledge with Reinforcement Learning

Time-Prompt: Integrated Heterogeneous Prompts for Unlocking LLMs in Time Series Forecasting

Sekai: A Video Dataset towards World Exploration

Self Forcing: Bridging the Train-Test Gap in Autoregressive Video Diffusion

Towards Competent AI for Fundamental Analysis in Finance: A Benchmark Dataset and Evaluation

A Fairness-Aware Strategy for B5G Physical-layer Security Leveraging Reconfigurable Intelligent Surfaces

Bridging Weakly-Supervised Learning and VLM Distillation: Noisy Partial Label Learning for Efficient Downstream Adaptation

Data Leakage and Deceptive Performance: A Critical Examination of Credit Card Fraud Detection Methodologies

GRAM: Spatial general-purpose audio representation models for real-world applications

Differential privacy for medical deep learning: methods, tradeoffs, and deployment implications

VideoCAD: A Dataset and Model for Learning Long-Horizon 3D CAD UI Interactions from Video

When Language Shapes Thought: Cross-Lingual Transfer of Factual Knowledge in Question Answering

Rethinking Text-based Protein Understanding: Retrieval or LLM?

Language Model Distillation: A Temporal Difference Imitation Learning Perspective

TextDiffuser-RL: Efficient and Robust Text Layout Optimization for High-Fidelity Text-to-Image Synthesis

Guided Diffusion Sampling on Function Spaces with Applications to PDEs

The Energy Cost of Reasoning: Analyzing Energy Usage in LLMs with Test-time Compute

DNOI-4DRO: Deep 4D Radar Odometry with Differentiable Neural-Optimization Iterations

When Bias Helps Learning: Bridging Initial Prejudice and Trainability

HumaniBench: A Human-Centric Framework for Large Multimodal Models Evaluation

X-Sim: Cross-Embodiment Learning via Real-to-Sim-to-Real

Environment-Aware Indoor LoRaWAN Ranging Using Path Loss Model Inversion and Adaptive RSSI Filtering

Video CLIP Model for Multi-View Echocardiography Interpretation

Quantum Doubly Stochastic Transformers

ColorBench: Can VLMs See and Understand the Colorful World? A Comprehensive Benchmark for Color Perception, Reasoning, and Robustness

Parameter-Free Fine-tuning via Redundancy Elimination for Vision Foundation Models

Accelerating LLM Inference Throughput via Asynchronous KV Cache Prefetching

MultiMed-ST: Large-scale Many-to-many Multilingual Medical Speech Translation

How Post-Training Reshapes LLMs: A Mechanistic View on Knowledge, Truthfulness, Refusal, and Confidence

On the Consistency of Multilingual Context Utilization in Retrieval-Augmented Generation

Quantitative Evaluation of Quantum/Classical Neural Network Using a Game Solver Metric

Simulator Ensembles for Trustworthy Autonomous Driving Testing

Continual Pre-training of MoEs: How robust is your router?

EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions

Created by

Haebom

저자

Ngoc-Quang Nguyen

개요

EquiCPI는 화합물-단백질 상호작용(CPI) 예측을 위한 딥러닝 기반의 새로운 프레임워크입니다. 기존의 서열 기반 접근 방식이 3차원 구조적 요소를 고려하지 못하는 한계를 극복하기 위해, ESMFold와 DiffDock-L을 이용하여 단백질과 리간드의 3차원 원자 좌표를 생성하고, 물리 기반의 conformer 재순위 지정 및 SE(3)-equivariant 신경망을 통해 대칭성을 유지하면서 원자 점 구름에 대한 메시지 전달을 수행합니다. BindingDB와 DUD-E 데이터셋에서 SOTA 성능을 달성했습니다.

시사점, 한계점

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시사점:

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3차원 구조 정보를 활용하여 CPI 예측 정확도 향상.

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SE(3)-equivariant 신경망을 통해 회전, 병진, 반사에 대한 대칭성 유지.

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BindingDB 및 DUD-E 데이터셋에서 기존 최고 성능 모델과 비교하여 동등하거나 우수한 성능 달성.

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물리 기반의 conformer 재순위 지정을 통한 정확도 향상.

•

한계점:

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ESMFold와 DiffDock-L의 성능에 의존적일 수 있음.

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대규모 데이터셋에 대한 일반화 성능 평가 필요.

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계산 비용이 높을 수 있음.

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특정 유형의 CPI에 대한 성능이 다른 유형에 비해 더 우수할 수 있음. (자세한 내용은 논문에서 확인해야 함)

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