Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only the 2D topological structure of molecules, as obtaining the 3D interaction geometry remains prohibitively expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the limitations of costly traditional quantum mechanical calculation methods. With the constructed 3D virtual interaction environment, 3DMRL trains 2D MRL model to learn the global and local 3D geometric information of molecular interaction. Extensive experiments on various tasks using real-world datasets, including out-of-distribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, showing up to a 24.93% improvement in performance across 40 tasks.

The expressiveness of flow-based models combined with stochastic variational inference (SVI) has expanded the application of optimization-based Bayesian inference to highly complex problems. However, despite the importance of multi-model Bayesian inference for problems defined on a transdimensional joint model and parameter space, such as Bayesian structure learning, flow-based SVI has been limited to problems defined on a fixed-dimensional parameter space. We introduce CoSMIC normalizing flows (COntextually-Specified Masking for Identity-mapped Components), an extension to neural autoregressive conditional normalizing flow architectures that enables use of a single flow-based variational density for inference over a transdimensional (multi-model) conditional target distribution. We propose a combined stochastic variational transdimensional inference (VTI) approach to training CoSMIC flows using ideas from Bayesian optimization and Monte Carlo gradient estimation. Numerical experiments show the performance of VTI on challenging problems that scale to high-cardinality model spaces.

Despite recent progress, continual learning still does not match the performance of batch training. To avoid catastrophic forgetting, we need to build compact memory of essential past knowledge, but no clear solution has yet emerged, even for shallow neural networks with just one or two layers. In this paper, we present a new method to build compact memory for logistic regression. Our method is based on a result by Khan and Swaroop [2021] who show the existence of optimal memory for such models. We formulate the search for the optimal memory as Hessian-matching and propose a probabilistic PCA method to estimate them. Our approach can drastically improve accuracy compared to Experience Replay. For instance, on Split-ImageNet, we get 60% accuracy compared to 30% obtained by replay with memory-size equivalent to 0.3% of the data size. Increasing the memory size to 2% further boosts the accuracy to 74%, closing the gap to the batch accuracy of 77.6% on this task. Our work opens a new direction for building compact memory that can also be useful in the future for continual deep learning.

Despite substantial efforts in safety alignment, recent research indicates that Large Language Models (LLMs) remain highly susceptible to jailbreak attacks.

Designing neural networks within a Hamiltonian framework offers a principled way to ensure that conservation laws are respected in physical systems. While promising, these capabilities have been largely limited to discrete, analytically solvable systems. In contrast, many physical phenomena are governed by PDEs, which govern infinite-dimensional fields through Hamiltonian functionals and their functional derivatives. Building on prior work, we represent the Hamiltonian functional as a kernel integral parameterized by a neural field, enabling learnable function-to-scalar mappings and the use of automatic differentiation to calculate functional derivatives. This allows for an extension of Hamiltonian mechanics to neural PDE solvers by predicting a functional and learning in the gradient domain. We show that the resulting Hamiltonian Neural Solver (HNS) can be an effective surrogate model through improved stability and conserving energy-like quantities across 1D and 2D PDEs. This ability to respect conservation laws also allows HNS models to better generalize to longer time horizons or unseen initial conditions.

Vision-Language Navigation is a critical task for developing embodied agents that can follow natural language instructions to navigate in complex real-world environments. Recent advances by finetuning large pretrained models have significantly improved generalization and instruction grounding compared to traditional approaches. However, the role of reasoning strategies in navigation--an action-centric, long-horizon task--remains underexplored, despite Chain-of-Thought reasoning's demonstrated success in static tasks like question answering and visual reasoning. To address this gap, we conduct the first systematic evaluation of reasoning strategies for VLN, including No-Think (direct action prediction), Pre-Think (reason before action), and Post-Think (reason after action). Surprisingly, our findings reveal the Inference-time Reasoning Collaps issue, where inference-time reasoning degrades navigation accuracy, highlighting the challenges of integrating reasoning into VLN. Based on this insight, we propose Aux-Think, a framework that trains models to internalize structured reasoning patterns through CoT supervision during training, while preserving No-Think inference for efficient action prediction. To support this framework, we release R2R-CoT-320k, a large-scale Chain-of-Thought annotated dataset. Empirically, Aux-Think significantly reduces training effort without compromising performance.

Since its 2009 genesis block, the Bitcoin network has processed >1.08 billion (B) transactions representing >8.72B BTC, offering rich potential for machine learning (ML); yet, its pseudonymity and obscured flow of funds inherent in its UTxO-based design, have rendered this data largely inaccessible for ML research. Addressing this gap, we present an ML-compatible graph modeling the Bitcoin's economic topology by reconstructing the flow of funds. This temporal, heterogeneous graph encompasses complete transaction history up to block 863000, consisting of >2.4B nodes and >39.72B edges. Additionally, we provide custom sampling methods yielding node and edge feature vectors of sampled communities, tools to load and analyze the Bitcoin graph data within specialized graph databases, and ready-to-use database snapshots. This comprehensive dataset and toolkit empower the ML community to tackle Bitcoin's intricate ecosystem at scale, driving progress in applications such as anomaly detection, address classification, market analysis, and large-scale graph ML benchmarking. Dataset and code available at https://github.com/B1AAB/EBA.

Audio is a critical component of multimodal perception, and any truly intelligent system must demonstrate a wide range of auditory capabilities. These capabilities include transcription, classification, retrieval, reasoning, segmentation, clustering, reranking, and reconstruction. Fundamentally, each task involves transforming a raw audio signal into a meaningful'embedding'--be it a single vector, a sequence of continuous or discrete representations, or another structured form--which then serves as the basis for generating the task's final response. To accelerate progress towards robust machine auditory intelligence, we present the Massive Sound Embedding Benchmark (MSEB): an extensible framework designed to evaluate the auditory components of any multimodal system. In its first release, MSEB offers a comprehensive suite of eight core tasks, with more planned for the future, supported by diverse datasets, including the new, large-scale Simple Voice Questions (SVQ) dataset. Our initial experiments establish clear performance headrooms, highlighting the significant opportunity to improve real-world multimodal experiences where audio is a core signal. We encourage the research community to use MSEB to assess their algorithms and contribute to its growth.

Recently, slow-thinking systems like GPT-o1 and DeepSeek-R1 have demonstrated great potential in solving challenging problems through explicit reflection. They significantly outperform the best fast-thinking models, such as GPT-4o, on various math and science benchmarks. However, their multimodal reasoning capabilities remain on par with fast-thinking models. For instance, GPT-o1's performance on benchmarks like MathVista, MathVerse, and MathVision is similar to fast-thinking models. In this paper, we aim to enhance the slow-thinking capabilities of vision-language models using reinforcement learning (without relying on distillation) to advance the state of the art. First, we adapt the GRPO algorithm with a novel technique called Selective Sample Replay (SSR) to address the vanishing advantages problem.

No one can say for sure what's going on in the president's head. His 25 greatest obsessions can get us a little closer. This is the year the first baby boomers--those born in 1946--turn 80, and that cohort includes Donald Trump. We have all recently lived through what it means to have an 80-year-old commander in chief, but at a political moment that's simultaneously more horrific, erratic, and just plain befuddling than anything this country has seen in ages, we wanted to understand the brain of 80-year-old president. Plenty of people are trying to discern whether his recent rants and raves are due to a more serious cognitive decline--we understand the instinct; we've done it too --but we went a different (if related) route. The more we dug into Trump's many fixations, the more we realized that this man still thinks he lives in the 1980s. We also discovered--without too much surprise--that he often seems to fundamentally misunderstand the works he treasures most deeply. These items might not replace a brain map, but they do create a certain holistic view of what animates and splinters Trump's mind. Sometimes, they just help explain his worldview. Other times, they seem to have had real influence on policy and the America that Trump is trying to create. Welcome to Trump Brain, the 25 things that define who the president is--and what he wants. Please enable javascript to fully experience this interactive. When millions of people took to the streets in October to protest Trump's authoritarianism, the president responded by dunking on his critics online. Specifically, he posted an A.I.-generated video of a fighter jet, piloted by himself in a literal crown, dropping human excrement onto the crowds. It was perhaps Trump's most juvenile use of A.I. slop yet--the kind of low-quality, feverish content made possible by artificial intelligence. Trump undoubtedly is the perfect president for the A.I. slop era. In some ways, this is because he's the ideal audience for it: Like many older internet users delighted by the technology, Trump seems to enjoy mindless, cartoonish, childish content. One of the videos he shared depicted him playing soccer with Cristiano Ronaldo in the Oval Office.