arXiv:2609.12223v1 Announce Type: cross Abstract: Collision cross section (CCS), derived from ion mobility mass spectrometry, is a common descriptor for molecular annotation. Prediction is challenging for machine learning models because it reflects the size, shape, and ionization state of a gas-phase molecular ion. Most predictors either ignore explicit 3D structure or treat adduct identity as a late categorical feature, which limits their ability to capture adduct-dependent geometric effects. We present GRACE (Geometric Residual Adduct Conditioning via Early-fusion), a 3D CCS predictor that adapts a pretrained molecular geometry encoder using geometric residual adduct conditioning via early fusion. GRACE combines two inductive biases: a residual objective relative to an adduct-aware physical descriptor baseline and adduct conditioning within the encoder via a learned adduct token and low-rank attention adapters. We evaluate the model on a curated set of over 9,000 experimental molecule-adduct CCS records with random, scaffold, and adduct-sensitive splits designed to separate interpolation, scaffold generalization, and adduct-driven generalization. GRACE achieves the best mean percentage difference among the evaluated learned models on all three splits: 1.67% on the random split, 2.11% on the scaffold split, and 2.36% on the adduct-sensitive split. Diagnostic analyses suggest that residual learning stabilizes training by removing the dominant mass-CCS trend, while early fusion improves adduct-sensitive prediction relative to late fusion. Across four independent external test sets, GRACE shows consistently lower error than the other evaluated models. On a held-out set, GRACE also attains the lowest mean percent difference when compared with four previously reported physics-based workflows. These results support residual learning and encoder-level adduct conditioning as practical inductive biases for fast, accurate CCS prediction.

arXiv:2609.09560v1 Announce Type: cross Abstract: This study evaluates Vibe Coding, an emerging AI-led conversational programming paradigm that enables developers to generate software through natural-language interaction with large language models. Using a mixed-methods design, the study assessed performance efficiency, cognitive implications, and responsible adoption in comparison with traditional and AI-assisted coding environments. Thirty participants, including professional developers and advanced computing students, completed equivalent programming tasks under three experimental conditions. Quantitative data were analyzed using descriptive statistics and repeated-measures ANOVA, while qualitative data were examined through thematic analysis. Results show that vibe coding significantly improved development efficiency, reducing task completion time by 27% compared with traditional coding and 12% compared with AI-assisted coding. However, these gains were accompanied by lower maintainability indices and higher security vulnerabilities, indicating trade-offs in software quality. Usability results yielded a good rating (SUS = 71.4), while cognitive workload remained moderate (NASA-TLX = 55.5), reflecting reduced syntactic effort but increased linguistic reasoning. Thematic analysis identified trust calibration, loss of control, cognitive adaptation, and prompt-engineering strategy as key constructs. Notably, perceived loss of control was associated with increased security risks due to reduced transparency and validation of AI-generated outputs. Based on these findings, the study proposes a three-pillar framework for responsible adoption: hybrid integration of human and AI capabilities, human oversight and transparent accountability, and context-aware deployment. Overall, vibe coding enhances productivity but requires critical oversight, reinforcing its role as a transformative yet transitional paradigm in software development.

arXiv:2604.03480v1 Announce Type: new Abstract: Creative thinking is a fundamental aspect of human cognition, and divergent thinking-the capacity to generate novel and varied ideas-is widely regarded as its core generative engine. Large language models (LLMs) have recently demonstrated impressive performance on divergent thinking tests and prior work has shown that models with higher task performance tend to be more aligned to human brain activity. However, existing brain-LLM alignment studies have focused on passive, non-creative tasks. Here, we explore brain alignment during creative thinking using fMRI data from 170 participants performing the Alternate Uses Task (AUT). We extract representations from LLMs varying in size (270M-72B) and measure alignment to brain responses via Representational Similarity Analysis (RSA), targeting the creativity-related default mode and frontoparietal networks. We find that brain-LLM alignment scales with model size (default mode network only) and idea originality (both networks), with effects strongest early in the creative process. We further show that post-training objectives shape alignment in functionally selective ways: a creativity-optimized \texttt{Llama-3.1-8B-Instruct} preserves alignment with high-creativity neural responses while reducing alignment with low-creativity ones; a human behavior fine-tuned model elevates alignment with both; and a reasoning-trained variant shows the opposite pattern, suggesting chain-of-thought training steers representations away from creative neural geometry toward analytical processing. These results demonstrate that post-training objectives selectively reshape LLM representations relative to the neural geometry of human creative thought.

arXiv:2508.05880v2 Announce Type: replace-cross Abstract: Affective computing seeks to support the holistic development of artificial intelligence by enabling machines to engage with human emotion. Recent foundation models, particularly large language models (LLMs), have been trained and evaluated on emotion-related tasks, typically using supervised learning with discrete emotion labels. Such evaluations largely focus on surface phenomena, such as recognizing expressed or evoked emotions, leaving open whether these systems reason about emotion in cognitively meaningful ways. Here we ask whether LLMs can reason about emotions through underlying cognitive dimensions rather than labels alone. Drawing on cognitive appraisal theory, we introduce CoRE, a large-scale benchmark designed to probe the implicit cognitive structures LLMs use when interpreting emotionally charged situations. We assess alignment with human appraisal patterns, internal consistency, cross-model generalization, and robustness to contextual variation. We find that LLMs capture systematic relations between cognitive appraisals and emotions but show misalignment with human judgments and instability across contexts.

arXiv:2510.03346v3 Announce Type: replace-cross Abstract: Large Language Models (LLMs) are increasingly deployed in multi-agent systems, where effective inter-model communication is crucial. Existing communication protocols either rely on natural language, incurring high inference costs and information loss, or on hidden states, which suffer from information concentration bias and inefficiency. To address these limitations, we propose KVComm, a novel communication framework that enables efficient communication between LLMs through selective sharing of KV pairs. KVComm leverages the rich information encoded in the KV pairs while avoiding the pitfalls of hidden states. We introduce a KV layer-wise selection strategy based on attention importance scores with a Gaussian prior to identify the most informative KV pairs for communication. Extensive experiments across diverse tasks and model pairs demonstrate that KVComm achieves comparable performance to the upper-bound method, which directly merges inputs to one model without any communication, while transmitting as few as 30\% of layers' KV pairs. Our study highlights the potential of KV pairs as an effective medium for inter-LLM communication, paving the way for scalable and efficient multi-agent systems.