El Agente: An Autonomous Agent for Quantum Chemistry

Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

Llama-Nemotron: Efficient Reasoning Models

We introduce the Llama-Nemotron series of models, an open family of heterogeneous reasoning models that deliver exceptional reasoning capabilities, inference efficiency, and an open license for enterprise use. The family comes in three sizes -- Nano (8B), Super (49B), and Ultra (253B) -- and performs competitively with state-of-the-art reasoning models such as DeepSeek-R1 while offering superior inference throughput and memory efficiency. In this report, we discuss the training procedure for these models, which entails using neural architecture search from Llama 3 models for accelerated inference, knowledge distillation, and continued pretraining, followed by a reasoning-focused post-training stage consisting of two main parts: supervised fine-tuning and large scale reinforcement learning. Llama-Nemotron models are the first open-source models to support a dynamic reasoning toggle, allowing users to switch between standard chat and reasoning modes during inference. To further support open research and facilitate model development, we provide the following resources: 1. We release the Llama-Nemotron reasoning models -- LN-Nano, LN-Super, and LN-Ultra -- under the commercially permissive NVIDIA Open Model License Agreement. 2. We release the complete post-training dataset: Llama-Nemotron-Post-Training-Dataset. 3. We also release our training codebases: NeMo, NeMo-Aligner, and Megatron-LM.

Benchmarking Self-Supervised Methods for Accelerated MRI Reconstruction

Reconstructing MRI from highly undersampled measurements is crucial for accelerating medical imaging, but is challenging due to the ill-posedness of the inverse problem. While supervised deep learning approaches have shown remarkable success, they rely on fully-sampled ground truth data, which is often impractical or impossible to obtain. Recently, numerous self-supervised methods have emerged that do not require ground truth, however, the lack of systematic comparison and standard experimental setups have hindered research. We present the first comprehensive review of loss functions from all feedforward self-supervised methods and the first benchmark on accelerated MRI reconstruction without ground truth, showing that there is a wide range in performance across methods. In addition, we propose Multi-Operator Equivariant Imaging (MO-EI), a novel framework that builds on the imaging model considered in existing methods to outperform all state-of-the-art and approaches supervised performance. Finally, to facilitate reproducible benchmarking, we provide implementations of all methods in the DeepInverse library (https://deepinv.github.io) and easy-to-use demo code at https://andrewwango.github.io/deepinv-selfsup-fastmri.

The FACTS Grounding Leaderboard: Benchmarking LLMs' Ability to Ground Responses to Long-Form Input

We introduce FACTS Grounding, an online leaderboard and associated benchmark that evaluates language models' ability to generate text that is factually accurate with respect to given context in the user prompt. In our benchmark, each prompt includes a user request and a full document, with a maximum length of 32k tokens, requiring long-form responses. The long-form responses are required to be fully grounded in the provided context document while fulfilling the user request. Models are evaluated using automated judge models in two phases: (1) responses are disqualified if they do not fulfill the user request; (2) they are judged as accurate if the response is fully grounded in the provided document. The automated judge models were comprehensively evaluated against a held-out test-set to pick the best prompt template, and the final factuality score is an aggregate of multiple judge models to mitigate evaluation bias. The FACTS Grounding leaderboard will be actively maintained over time, and contains both public and private splits to allow for external participation while guarding the integrity of the leaderboard. It can be found at https://www.kaggle.com/facts-leaderboard.

Does Differential Privacy Impact Bias in Pretrained NLP Models?

Differential privacy (DP) is applied when fine-tuning pre-trained large language models (LLMs) to limit leakage of training examples. While most DP research has focused on improving a model's privacy-utility tradeoff, some find that DP can be unfair to or biased against underrepresented groups. In this work, we show the impact of DP on bias in LLMs through empirical analysis. Differentially private training can increase the model bias against protected groups w.r.t AUC-based bias metrics. DP makes it more difficult for the model to differentiate between the positive and negative examples from the protected groups and other groups in the rest of the population. Our results also show that the impact of DP on bias is not only affected by the privacy protection level but also the underlying distribution of the dataset.

Fully Unsupervised Dynamic MRI Reconstruction via Diffeo-Temporal Equivariance

Reconstructing dynamic MRI image sequences from undersampled accelerated measurements is crucial for faster and higher spatiotemporal resolution real-time imaging of cardiac motion, free breathing motion and many other applications. Classical paradigms, such as gated cine MRI, assume periodicity, disallowing imaging of true motion. Supervised deep learning methods are fundamentally flawed as, in dynamic imaging, ground truth fully-sampled videos are impossible to truly obtain. We propose an unsupervised framework to learn to reconstruct dynamic MRI sequences from undersampled measurements alone by leveraging natural geometric spatiotemporal equivariances of MRI. Dynamic Diffeomorphic Equivariant Imaging (DDEI) significantly outperforms state-of-the-art unsupervised methods such as SSDU on highly accelerated dynamic cardiac imaging. Our method is agnostic to the underlying neural network architecture and can be used to adapt the latest models and post-processing approaches. Our code and video demos are at https://github.com/Andrewwango/ddei.

RATIONALYST: Pre-training Process-Supervision for Improving Reasoning

The reasoning steps generated by LLMs might be incomplete, as they mimic logical leaps common in everyday communication found in their pre-training data: underlying rationales are frequently left implicit (unstated). To address this challenge, we introduce RATIONALYST, a model for process-supervision of reasoning based on pre-training on a vast collection of rationale annotations extracted from unlabeled data. We extract 79k rationales from web-scale unlabelled dataset (the Pile) and a combination of reasoning datasets with minimal human intervention. This web-scale pre-training for reasoning allows RATIONALYST to consistently generalize across diverse reasoning tasks, including mathematical, commonsense, scientific, and logical reasoning. Fine-tuned from LLaMa-3-8B, RATIONALYST improves the accuracy of reasoning by an average of 3.9% on 7 representative reasoning benchmarks. It also demonstrates superior performance compared to significantly larger verifiers like GPT-4 and similarly sized models fine-tuned on matching training sets.

VividDream: Generating 3D Scene with Ambient Dynamics

We introduce VividDream, a method for generating explorable 4D scenes with ambient dynamics from a single input image or text prompt. VividDream first expands an input image into a static 3D point cloud through iterative inpainting and geometry merging. An ensemble of animated videos is then generated using video diffusion models with quality refinement techniques and conditioned on renderings of the static 3D scene from the sampled camera trajectories. We then optimize a canonical 4D scene representation using an animated video ensemble, with per-video motion embeddings and visibility masks to mitigate inconsistencies. The resulting 4D scene enables free-view exploration of a 3D scene with plausible ambient scene dynamics. Experiments demonstrate that VividDream can provide human viewers with compelling 4D experiences generated based on diverse real images and text prompts.

Perspective-Equivariant Imaging: an Unsupervised Framework for Multispectral Pansharpening

Ill-posed image reconstruction problems appear in many scenarios such as remote sensing, where obtaining high quality images is crucial for environmental monitoring, disaster management and urban planning. Deep learning has seen great success in overcoming the limitations of traditional methods. However, these inverse problems rarely come with ground truth data, highlighting the importance of unsupervised learning from partial and noisy measurements alone. We propose perspective-equivariant imaging (EI), a framework that leverages perspective variability in optical camera-based imaging systems, such as satellites or handheld cameras, to recover information lost in ill-posed optical camera imaging problems. This extends previous EI work to include a much richer non-linear class of group transforms and is shown to be an excellent prior for satellite and urban image data, where perspective-EI achieves state-of-the-art results in multispectral pansharpening, outperforming other unsupervised methods in the literature. Code at https://andrewwango.github.io/perspective-equivariant-imaging

Representation Learning for Frequent Subgraph Mining

Identifying frequent subgraphs, also called network motifs, is crucial in analyzing and predicting properties of real-world networks. However, finding large commonly-occurring motifs remains a challenging problem not only due to its NP-hard subroutine of subgraph counting, but also the exponential growth of the number of possible subgraphs patterns. Here we present Subgraph Pattern Miner (SPMiner), a novel neural approach for approximately finding frequent subgraphs in a large target graph. SPMiner combines graph neural networks, order embedding space, and an efficient search strategy to identify network subgraph patterns that appear most frequently in the target graph. SPMiner first decomposes the target graph into many overlapping subgraphs and then encodes each subgraph into an order embedding space. SPMiner then uses a monotonic walk in the order embedding space to identify frequent motifs. Compared to existing approaches and possible neural alternatives, SPMiner is more accurate, faster, and more scalable. For 5- and 6-node motifs, we show that SPMiner can almost perfectly identify the most frequent motifs while being 100x faster than exact enumeration methods. In addition, SPMiner can also reliably identify frequent 10-node motifs, which is well beyond the size limit of exact enumeration approaches. And last, we show that SPMiner can find large up to 20 node motifs with 10-100x higher frequency than those found by current approximate methods.