Deciphering Fingerprints of 3D Molecular Surfaces for Accurate Epitope Prediction

Molecular surfaces encode the geometric and physicochemical patterns that determine antibody-antigen recognition, central to epitope prediction. However, existing methods rely on sequences or backbone structures and struggle to capture discontinuous, surface-driven epitopes. This study presents SurfBind, a surface-centric learning framework for epitope prediction that operates directly on molecular surface representations. SurfBind integrates geometric and physicochemical cues through a Transformer-based architecture with patch-level surface modeling, binder-aware cross-attention, and a hierarchical coarse-to-fine prediction paradigm. Experiments on challenging epitope identification benchmarks, including SAbDab and DB5.5, demonstrate that SurfBind achieves state-of-the-art performance and strong generalization across unseen antibodies and conformational states, highlighting the value of interaction-aware surface modeling for understanding the crucial mechanisms of protein-protein interactions.

Zone of Proximal Policy Optimization: Teacher in Prompts, Not Gradients

Knowledge distillation transfers a teacher's competence to a small student but is brittle in the small-student regime: forcing the student to imitate logits from a much larger teacher concentrates it on the teacher's sharpest modes, hurting generalization on benchmark families beyond the training corpus. Reinforcement learning (RL) avoids logit imitation by training on the student's own rollouts. However, on questions where every rollout fails-yielding zero advantage and being silently discarded-injecting a stronger teacher's response into the policy gradient breaks the on-policy assumption and induces drift. We introduce Zone of Proximal Policy Optimization (ZPPO), inspired by Vygotsky's zone of proximal development, which keeps the teacher inside the prompt rather than the policy gradient. On hard questions, ZPPO constructs two reformulated prompts: a Binary Candidate-included Question (BCQ) pairs one correct teacher response with one incorrect student response as anonymized candidates the student must discriminate, and a Negative Candidate-included Question (NCQ) aggregates the student's wrong rollouts into a single prompt to surface their shared failure modes. A prompt replay buffer recirculates each hard question until it either graduates-the student's mean rollout accuracy on it reaches half- or is FIFO-evicted under finite capacity, amplifying BCQ and NCQ inside the student's current zone of proximal development. On the Qwen3.5 family at four student scales (0.8B-9B) with a 27B teacher, post-trained as vision-language models and evaluated on a 31-benchmark suite (16 VLM, 10 LLM, 5 Video), ZPPO outperforms off/on-policy distillation and GRPO, with the largest gains at the smallest scale.

ProCUA-SFT Technical Report

Training computer-use agents (CUAs) -- models that interact with graphical desktops through screenshots and keyboard/mouse actions -- requires large-scale, diverse trajectory data collected in full desktop environments. The largest public resource, AgentNet (22.5K human trajectories), leads to negative transfer when used for supervised fine-tuning (SFT): continuing training UI-TARS 7B on AgentNet causes OSWorld success rate to fall from 26.3% to 8-10%. We present ProCUA-SFT, a dataset of 3.1M step-level SFT samples distilled from 93K synthetic trajectories across 2,484 application combinations. The dataset is produced by a fully automated pipeline that (i) synthesizes grounded tasks on live desktops seeded with real-world content -- 912 spreadsheets from SpreadsheetBench, approximately 10K permissively-licensed presentations from Zenodo10K, and multi-application OSWorld configs -- and (ii) verifies each task's feasibility through binary precondition checking before rollout. A single VLM (Kimi-K2.5) serves as goal generator, precondition judge, and trajectory executor, eliminating planner-actor capability gaps. Each trajectory is expanded into step-prefix samples that exactly reproduce the context layout seen at inference time. Fine-tuning UI-TARS 7B on ProCUA-SFT for one epoch yields 45.0% on OSWorld -- an 18.7 percentage-point improvement over the base model and over 35% above AgentNet-trained counterparts. A subset of ProCUA was incorporated into the training data for the Nemotron 3 Nano Omni model, contributing to its computer-use capabilities.

Spokes: Optimizing for Diverse Pretraining Data Selection

Diversity plays a critical role in data selection, improving performance under fixed data budgets by reducing redundancy and repetition. However, optimizing for diversity is inherently challenging, as it is a set-level property that depends on interactions between data points rather than individual examples. As a result, existing approaches typically rely on proxies or approximations, which often fail to ensure sufficiently diverse subsets. In this work, we directly optimize diversity by introducing a probabilistic diversification framework based on the G-Vendi score, optimized via exponentiated gradient descent. Our method produces subsets that are substantially more diverse than those obtained via random sampling, achieving a +489 increase in G-Vendi score on a 500k-sample subset. We evaluate our approach on FineWeb and DCLM, where it consistently outperforms existing methods. Notably, SPOKES (diversity-only) improves average downstream performance by +0.4 and +0.5 points over random sampling on DCLM and FineWeb, respectively. More importantly, jointly optimizing for both quality and diversity yields the strongest results: SPOKES achieves gains of +1.5 and +1.4 points on DCLM and FineWeb, outperforming all baselines, including semantic deduplication and quality filtering.

Nemotron 3 Ultra: Open, Efficient Mixture-of-Experts Hybrid Mamba-Transformer Model for Agentic Reasoning

We introduce Nemotron 3 Ultra, a 550 billion total and 55 billion active parameter Mixture-of-Experts Hybrid Mamba-Attention language model. We pre-trained Nemotron 3 Ultra on 20 trillion text tokens, then extended the context length to 1M tokens, and post-trained using Supervised Fine Tuning (SFT), Reinforcement Learning (RL), and Multi-teacher On-Policy Distillation (MOPD). Nemotron 3 Ultra is our most capable model yet, employing multiple key technologies - LatentMoE, Multi Token Prediction (MTP), NVFP4 pre-training, multi-environment RLVR, MOPD, and reasoning budget control. Nemotron 3 Ultra achieves up to ~6x higher inference throughput as compared to state-of-the-art publicly available LLMs while attaining on-par accuracy. The state-of-the-art accuracy, high inference throughput, and 1M token context length make Nemotron 3 Ultra ideal for long-running autonomous agentic tasks. We open-source the base, post-trained, and quantized checkpoints, along with the training data and recipe on HuggingFace.

Scaling Participation in Modular AI Systems

Humanity is a mosaic of multifaceted talents and needs, and any truly intelligent AI must reflect that richness. Yet the LLMs used by all are built by the few -- a centralized market of monolithic AI models structurally ill-suited to capture the diversity of human knowledge, reasoning, and values. Here we introduce scaling participation, a new paradigm in which modular AI systems are built from the bottom up through the contributions of diverse stakeholders. Participants contribute small models trained on their own interests and priorities; these models then collaborate in modular frameworks as compositional AI systems. Participatory AI systems outperform monolithic LLMs by up to 15.4% across 15 tasks, such as reasoning and factuality, surpassing models larger than all contributed components combined. Further experiments show that participatory AI systems benefit from contributor diversity, substantially improve on each contributor's original priorities, and exhibit emergent capabilities that allow them to solve over 15% of problems where all individual models fail. Scaling participation provides a technical foundation for transitioning from the monolithic status quo toward an open, bottom-up, and collaborative AI future.

RoboWits: Unexpected Challenges for Robotic Creative Problem Solving

The ability to reason, adapt, and creatively solve problems under unexpected challenges is essential for robots operating in real-world environments. However, current robotic benchmarks primarily emphasize skill-level execution and provide limited insight into such cognitive reasoning capabilities. We introduce RoboWits, a bi-manual robotic benchmark designed to systematically evaluate cognitive reasoning, creative tool use, and robustness to unexpected conditions. To enable scalable construction of high-quality reasoning-centric unexpected scenarios, we propose an automated task generation pipeline formulated as a multi-agent cooperative framework, comprising agents for seed task generation and verification, metric generation, scene generation, and task mutation. Using the pipeline, we curated 30 diverse seed tasks and 208 tasks with mutations and graded difficulty across geometry, material, and assembly-based reasoning. We benchmark popular robot policies, pre-trained VLAs, and oracle-state planners. Our results reveal a significant performance gap: while pre-trained VLAs exhibit preliminary success on seed tasks after single-task fine-tuning, they struggle to perform on mutated tasks, implying their brittleness in manipulation tasks requiring reasoning, strategy adaptation, and robustness to deceptive or constrained environments. Project page is available at https://umass-embodied-agi.github.io/RoboWits.

Gated DeltaNet-2: Decoupling Erase and Write in Linear Attention

Linear attention replaces the unbounded cache of softmax attention with a fixed-size recurrent state, reducing sequence mixing to linear time and decoding to constant memory. The hard part is not just what to forget, but how to edit this compressed memory without scrambling existing associations. Delta-rule models subtract the current read before writing a new value, and Kimi Delta Attention (KDA) sharpens forgetting with channel-wise decay. But the active edit still uses a single scalar gate to control two different things: how much old content to erase on the key side and how much new content to commit on the value side. We introduce Gated DeltaNet-2, which generalizes both Gated DeltaNet and KDA by inheriting adaptive forgetting and channel-wise decay while addressing their shared limitation, the scalar tie between erasing and writing. Gated Delta Rule-2 separates these roles with a channel-wise erase gate b_t and a channel-wise write gate w_t, reducing to KDA when both gates collapse to the same scalar and to Gated DeltaNet when the decay also collapses. We derive a fast-weight update view, a chunkwise WY algorithm with channel-wise decay absorbed into asymmetric erase factors, and a gate-aware backward pass that preserves efficient parallel training. At 1.3B parameters trained on 100B FineWeb-Edu tokens, Gated DeltaNet-2 achieves the strongest overall results among Mamba-2, Gated DeltaNet, KDA, and Mamba-3 variants across language modeling, commonsense reasoning, and retrieval. Its advantage is most pronounced on long-context RULER needle-in-a-haystack benchmarks, where it improves the evaluated multi-key retrieval setting and remains strong in both recurrent and hybrid settings. Code is available at https://github.com/NVlabs/GatedDeltaNet-2.

Introspective X Training: Feedback Conditioning Improves Scaling Across all LLM Training Stages

We tackle the question of how to scale more efficiently across the many, ever-growing stages of current LLM training pipelines. Our guiding intuition stems from the fact that the dynamics of later stages of the pipeline, e.g. post-training, can be used to inform earlier stages such as pre-training. To this end, we propose Introspective Training (or IXT), inspired by offline reward-conditioned reinforcement learning and applicable to any stage of training. IXT uses a thinking reward model to annotate data with natural language critique based feedback, enabling quality aware training from the earliest stages of the pipeline. Models are then trained by prefix-conditioning the data with the generated feedback -- ensuring that not all tokens are treated equally starting much earlier in training than usual. Comprehensive experiments on 7.5-12B transformer-based dense LLMs trained from scratch all the way up to 18 Trillion tokens seen show that our method: bends scaling curves resulting in up to 2.8x more compute efficiency generally; and reaches performance levels unachievable for models trained otherwise in domains such as math and code.

ESI-Bench: Towards Embodied Spatial Intelligence that Closes the Perception-Action Loop

Spatial intelligence unfolds through a perception-action loop: agents act to acquire observations, and reason about how observations vary as a function of action. Rather than passively processing what is seen, they actively uncover what is unseen - occluded structure, dynamics, containment, and functionality that cannot be resolved from passive sensing alone. We move beyond prior formulations of spatial intelligence that assume oracle observations by recasting the observer as an actor. We introduce ESI-BENCH, a comprehensive benchmark for embodied spatial intelligence spanning 10 task categories and 29 subcategories built on OmniGibson, grounded in Spelke's core knowledge systems. Agents must decide what abilities to deploy - perception, locomotion, and manipulation - and how to sequence them to actively accumulate task-relevant evidence. We conduct extensive experiments on state-of-the-art MLLMs and find that active exploration substantially outperforms passive counterparts, with agents spontaneously discovering emergent spatial strategies without explicit instructions, while random multi-view often adds noise rather than signal despite consuming far more images. Most failures stem not from weak perception but from action blindness: poor action choices lead to poor observations, which in turn drive cascading errors. While explicit 3D grounding stabilizes reasoning on depth-sensitive tasks, imperfect 3D representation proves more harmful than 2D baselines by distorting spatial relations. Human studies further reveal that unlike humans who seek falsifying viewpoints and revise beliefs under contradiction, models commit prematurely with high confidence regardless of evidence quality, exposing a metacognitive gap that neither better perception nor more embodied interaction alone can close.