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BioCG: Constrained Generative Modeling for Biochemical Interaction Prediction

Neural Information Processing Systems

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions.


066c5542795287822f4f076cf330e5a2-Paper-Conference.pdf

Neural Information Processing Systems

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Jacobian-Based Interpretation of Nonlinear Neural Encoding Model

Neural Information Processing Systems

In recent years, the alignment between artificial neural network (ANN) embeddings and blood oxygenation level dependent (BOLD) responses in functional magnetic resonance imaging (fMRI) via neural encoding models has significantly advanced research on neural representation mechanisms and interpretability in the brain. However, these approaches remain limited in characterizing the brain's inherently nonlinear response properties. To address this, we propose the Jacobianbased Nonlinearity Evaluation (JNE), an interpretability metric for nonlinear neural encoding models. JNE quantifies nonlinearity by statistically measuring the dispersion of local linear mappings (Jacobians) from model representations to predicted BOLD responses, thereby approximating the nonlinearity of BOLD signals. Centered on proposing JNE as a novel interpretability metric, we validated its effectiveness through controlled simulation experiments on various activation functions and network architectures, and further verified it on real fMRI data, demonstrating a hierarchical progression of nonlinear characteristics from primary to higher-order visual cortices, consistent with established cortical organization. We further extended JNE with Sample-Specificity (JNE-SS), revealing stimulus-selective nonlinear response patterns in functionally specialized brain regions. As the first interpretability metric for quantifying nonlinear responses, JNE provides new insights into brain information processing.


RoMA: Scaling up Mamba-based Foundation Models for Remote Sensing

Neural Information Processing Systems

Recent advances in self-supervised learning for Vision Transformers (ViTs) have fueled breakthroughs in remote sensing (RS) foundation models. However, the quadratic complexity of self-attention poses a significant barrier to scalability, particularly for large models and high-resolution images. While the linear-complexity Mamba architecture offers a promising alternative, existing RS applications of Mamba remain limited to supervised tasks on small, domain-specific datasets. To address these challenges, we propose RoMA, a framework that enables scalable self-supervised pretraining of Mamba-based RS foundation models using largescale, diverse, unlabeled data. RoMA enhances scalability for high-resolution images through a tailored auto-regressive learning strategy, incorporating two key innovations: 1) a rotation-aware pretraining mechanism combining adaptive cropping with angular embeddings to handle sparsely distributed objects with arbitrary orientations, and 2) multi-scale token prediction objectives that address the extreme variations in object scales inherent to RS imagery. Systematic empirical studies validate that Mamba adheres to RS data and parameter scaling laws, with performance scaling reliably as model and data size increase. Furthermore, experiments across scene classification, changing detection, and semantic segmentation tasks demonstrate that RoMA-pretrained Mamba models consistently outperform ViTbased counterparts in both accuracy and computational efficiency. The source code and pretrained models were released at RoMA.


DevFD: Developmental Face Forgery Detection by Learning Shared and Orthogonal LoRA Subspaces

Neural Information Processing Systems

The rise of realistic digital face generation and manipulation poses significant social risks. The primary challenge lies in the rapid and diverse evolution of generation techniques, which often outstrip the detection capabilities of existing models. To defend against the ever-evolving new types of forgery, we need to enable our model to quickly adapt to new domains with limited computation and data while avoiding forgetting previously learned forgery types. In this work, we posit that genuine facial samples are abundant and relatively stable in acquisition methods, while forgery faces continuously evolve with the iteration of manipulation techniques. Given the practical infeasibility of exhaustively collecting all forgery variants, we frame face forgery detection as a continual learning problem and allow the model to develop as new forgery types emerge. Specifically, we employ a Developmental Mixture of Experts (MoE) architecture that uses LoRA models as its individual experts.


Kuramoto Orientation Diffusion Models

Neural Information Processing Systems

Orientation-rich images, such as fingerprints and textures, often exhibit coherent angular directional patterns that are challenging to model using standard generative approaches based on isotropic Euclidean diffusion. Motivated by the role of phase synchronization in biological systems, we propose a score-based generative model built on periodic domains by leveraging stochastic Kuramoto dynamics in the diffusion process. In neural and physical systems, Kuramoto models capture synchronization phenomena across coupled oscillators - a behavior that we re-purpose here as an inductive bias for structured image generation. In our framework, the forward process performs synchronization among phase variables through globally or locally coupled oscillator interactions and attraction to a global reference phase, gradually collapsing the data into a low-entropy von Mises distribution. The reverse process then performs desynchronization, generating diverse patterns by reversing the dynamics with a learned score function. This approach enables structured destruction during forward diffusion and a hierarchical generation process that progressively refines global coherence into fine-scale details. We implement wrapped Gaussian transition kernels and periodicity-aware networks to account for the circular geometry. Our method achieves competitive results on general image benchmarks and significantly improves generation quality on orientation-dense datasets like fingerprints and textures. Ultimately, this work demonstrates the promise of biologically inspired synchronization dynamics as structured priors in generative modeling.


'Have I been influenced, or is this actually me?' How personal taste fell out of fashion

The Guardian

'Have I been influenced, or is this actually me?' How personal taste fell out of fashion Our favourite music, clothes and books used to be markers of individuality - but the algorithm has made us all sheep. What music, films, clothes, art, books - anything, really - do you actually like? Do you find these questions more difficult to answer than you would have done 10 years ago? It has become impossible to ignore: personal taste has been seriously debased - if not completely destroyed - by technological advancement. We know the internet has radically altered the way we form our opinions and beliefs. Now we're waking up to another sobering truth: it has wrecked our capacity to form our own preferences. It used to go something like this. We experienced the outside world - including arts, culture and fashion - via a combination of community, geography, mass and specialist media, and serendipitous accidents.


Spectral Compressive Imaging via Chromaticity-Intensity Decomposition

Neural Information Processing Systems

In coded aperture snapshot spectral imaging (CASSI), the captured measurement(a) entangles spatial and spectral information, posing a severely ill-posed inverse problem for hyperspectral images (HSIs) reconstruction. Moreover, the captured radiance inherently depends on scene illumination, making it difficult to recover the intrinsic spectral reflectance that remains invariant to lighting conditions. To address these challenges, we propose a chromaticity-intensity decomposition framework, which disentangles an HSI into a spatially smooth intensity map and a spectrally variant chromaticity cube.


BrainMoE Cognition Joint Embedding via Mixture of Expert Towards Robust Brain Foundation Model

Neural Information Processing Systems

Given the large scale of public functional Magnetic Resonance Imaging (fMRI), e.g., UKBiobank (UKB) and Human Connectome Projects (HCP), brain foundation models are emerging. Although the amount of samples under rich environmental variables is unprecedented, existing brain foundation models learn from fMRI derived from a narrow range of cognitive states stimulated by similar environments, causing the limited robustness demonstrated in various applications and datasets acquired with different pipelines and limited sample size. By capitalizing on the variety of cognitive status as subjects performing explicit tasks, we present the mixture of brain experts, namely BrainMoE, pre-training on tasking fMRI with rich behavioral tasks in addition to resting fMRI for a robust brain foundation model. Brain experts are designed to produce embeddings for different behavioral tasks related to cognition. Afterward, these cognition embeddings are mixed by a cognition adapter via cross-attention so that BrainMoE can handle orthogonal embeddings and be robust on those boutique downstream datasets. We have pre-trained two existing self-regressive architectures and one new supervised architecture as brain experts on 68,251 fMRI scans among UKB and HCP, containing 12 different cognitive states. Then, BrainMoE is evaluated on a variety of applications, including sex, age prediction, human behavior recognition, disease early diagnosis of Autism, Parkinson's disease, Alzheimer's disease, and Schizophrenia, and fMRI-EEG multimodal applications, where promising results in eight datasets from three different pipelines indicate great potential to facilitate current neuroimaging applications in clinical routines.


Closed-form training dynamics of word2vec

Neural Information Processing Systems

We examine the quartic Taylor approximation of the word2vecloss around the origin, and we show that both the resulting training dynamics and the final performance on downstream tasks are empirically very similar to those of word2vec. Our main contribution is to analytically solve for both the gradient flow training dynamics and the final word embeddings in terms of only the corpus statistics and training hyperparameters. The solutions reveal that these models learn orthogonal linear subspaces one at a time, each one incrementing the effective rank of the embeddings until model capacity is saturated. Training on Wikipedia, we find that each of the top linear subspaces represents an interpretable topic-level concept. Finally, we apply our theory to describe how linear representations of more abstract semantic concepts emerge during training; these can be used to complete analogies via vector addition.