arXiv subjects

Aditya Grover

Publications and source records attributed to Aditya Grover.

At least 37 records · Page 2Linked to original sources

arXiv2025

LICO: Large Language Models for In-Context Molecular Optimization

Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large Language Models (LLMs), with their strong pattern-matching capabilities via pretraining on vast amounts of data, stand out as a potential candidate for surrogate modeling. However, directly prompting a pretrained language model to produce predictions is not feasible in many scientific domains due to the scarcity of domain-specific data in the pretraining corpora and the challenges of articulating complex problems in natural language. In this work, we introduce LICO, a general-purpose model that extends arbitrary base LLMs for black-box optimization, with a particular application to the molecular domain. To achieve this, we equip the language model with a separate embedding layer and prediction layer, and train the model to perform in-context predictions on a diverse set of functions defined over the domain. Once trained, LICO can generalize to unseen molecule properties simply via in-context prompting. LICO performs competitively on PMO, a challenging molecular optimization benchmark comprising 23 objective functions, and achieves state-of-the-art performance on its low-budget version PMO-1K.

cs.LG↗

arXiv2025

OmniCast: A Masked Latent Diffusion Model for Weather Forecasting Across Time Scales

Accurate weather forecasting across time scales is critical for anticipating and mitigating the impacts of climate change. Recent data-driven methods based on deep learning have achieved significant success in the medium range, but struggle at longer subseasonal-to-seasonal (S2S) horizons due to error accumulation in their autoregressive approach. In this work, we propose OmniCast, a scalable and skillful probabilistic model that unifies weather forecasting across timescales. OmniCast consists of two components: a VAE model that encodes raw weather data into a continuous, lower-dimensional latent space, and a diffusion-based transformer model that generates a sequence of future latent tokens given the initial conditioning tokens. During training, we mask random future tokens and train the transformer to estimate their distribution given conditioning and visible tokens using a per-token diffusion head. During inference, the transformer generates the full sequence of future tokens by iteratively unmasking random subsets of tokens. This joint sampling across space and time mitigates compounding errors from autoregressive approaches. The low-dimensional latent space enables modeling long sequences of future latent states, allowing the transformer to learn weather dynamics beyond initial conditions. OmniCast performs competitively with leading probabilistic methods at the medium-range timescale while being 10x to 20x faster, and achieves state-of-the-art performance at the subseasonal-to-seasonal scale across accuracy, physics-based, and probabilistic metrics. Furthermore, we demonstrate that OmniCast can generate stable rollouts up to 100 years ahead. Code and model checkpoints are available at https://github.com/tung-nd/omnicast.

cs.LG↗

arXiv2025

When To Solve, When To Verify: Compute-Optimal Problem Solving and Generative Verification for LLM Reasoning

Scaling test-time compute has emerged as a key strategy for enhancing the reasoning capabilities of large language models (LLMs), particularly in tasks like mathematical problem-solving. A traditional approach, Self-Consistency (SC), generates multiple solutions to a problem and selects the most common answer via majority voting. Another common method involves scoring each solution with a reward model (verifier) and choosing the best one. Recent advancements in Generative Reward Models (GenRM) reframe verification as a next-token prediction task, enabling inference-time scaling along a new axis. Specifically, GenRM generates multiple verification chains-of-thought to score each solution. Under a limited inference budget, this introduces a fundamental trade-off: should you spend the budget on scaling solutions via SC or generate fewer solutions and allocate compute to verification via GenRM? To address this, we evaluate GenRM against SC under a fixed inference budget. Interestingly, we find that SC is more compute-efficient than GenRM for most practical inference budgets across diverse models and datasets. For instance, GenRM first matches SC after consuming up to 8x the inference compute and requires significantly more compute to outperform it. Furthermore, we derive inference scaling laws for the GenRM paradigm, revealing that compute-optimal inference favors scaling solution generation more aggressively than scaling the number of verifications. Our work provides practical guidance on optimizing test-time scaling by balancing solution generation and verification. The code is available at https://github.com/nishadsinghi/sc-genrm-scaling.

cs.CL↗

arXiv2025

PredGen: Accelerated Inference of Large Language Models through Input-Time Speculation for Real-Time Speech Interaction

Large Language Models (LLMs) are widely used in real-time voice chat applications, typically in combination with text-to-speech (TTS) systems to generate audio responses. However, their large size often leads to noticeable latency between the end of user input and the start of audio output, resulting in suboptimal user experiences. This latency is particularly evident when LLMs are deployed as single-user voice assistants on consumer-grade hardware with limited computing capacity. We discovered that this latency is primarily dominated by the time it takes for the LLMs to generate the first sentence, which is required as input by the TTS systems that synthesize audio responses on a sentence-by-sentence basis. To address this bottleneck, we propose Predictive Generation (PredGen), a novel framework that mitigates-or even eliminates-this delay through speculative decoding at input time. PredGen generates candidate responses while the user is still speaking, enabling the system to begin TTS processing with minimal delay. Simulated experiments on the Lmsys and MT-Bench datasets show that the proposed method can effectively reduce the latency by around 2x across a wide range of use cases, while incurring only minimal additional computation cost at input time-computation that would otherwise go unused.

cs.CL↗

arXiv2025

WaterFlow: Learning Fast & Robust Watermarks using Stable Diffusion

The ability to embed watermarks in images is a fundamental problem of interest for computer vision, and is exacerbated by the rapid rise of generated imagery in recent times. Current state-of-the-art techniques suffer from computational and statistical challenges such as the slow execution speed for practical deployments. In addition, other works trade off fast watermarking speeds but suffer greatly in their robustness or perceptual quality. In this work, we propose WaterFlow (WF), a fast and extremely robust approach for high fidelity visual watermarking based on a learned latent-dependent watermark. Our approach utilizes a pretrained latent diffusion model to encode an arbitrary image into a latent space and produces a learned watermark that is then planted into the Fourier Domain of the latent. The transformation is specified via invertible flow layers that enhance the expressivity of the latent space of the pre-trained model to better preserve image quality while permitting robust and tractable detection. Most notably, WaterFlow demonstrates state-of-the-art performance on general robustness and is the first method capable of effectively defending against difficult combination attacks. We validate our findings on three widely used real and generated datasets: MS-COCO, DiffusionDB, and WikiArt.

eess.IV↗

arXiv2025

Inpainting-Guided Policy Optimization for Diffusion Large Language Models

Masked diffusion large language models (dLLMs) are emerging as promising alternatives to autoregressive LLMs, offering competitive performance while supporting unique generation capabilities such as inpainting. We explore how inpainting can inform RL algorithm design for dLLMs. Aligning LLMs with reinforcement learning faces an exploration challenge: sparse reward signals and sample waste when models fail to discover correct solutions. While this inefficiency affects LLMs broadly, dLLMs offer a distinctive opportunity--their inpainting ability can guide exploration. We introduce IGPO (Inpainting Guided Policy Optimization), an RL framework that strategically inserts partial ground-truth reasoning traces during online sampling. Unlike providing full solutions, inpainting steers exploration toward promising trajectory spaces while preserving self-generated reasoning, bridging supervised fine-tuning and reinforcement learning. We apply IGPO to group-based optimization methods such as GRPO, where exploration failures cause zero advantages and gradients. IGPO restores meaningful gradients while improving sample efficiency. We also propose supervised fine-tuning on synthetically rewritten concise traces that better align with dLLM generation patterns. With additional techniques including entropy-based filtering, our training recipe yields substantial gains across three mathematical benchmarks--GSM8K, Math500, and AMC--achieving new state-of-the-art results for full-attention masked dLLMs.

cs.LG↗

arXiv2025

IndiaWeatherBench: A Dataset and Benchmark for Data-Driven Regional Weather Forecasting over India

Regional weather forecasting is a critical problem for localized climate adaptation, disaster mitigation, and sustainable development. While machine learning has shown impressive progress in global weather forecasting, regional forecasting remains comparatively underexplored. Existing efforts often use different datasets and experimental setups, limiting fair comparison and reproducibility. We introduce IndiaWeatherBench, a comprehensive benchmark for data-driven regional weather forecasting focused on the Indian subcontinent. IndiaWeatherBench provides a curated dataset built from high-resolution regional reanalysis products, along with a suite of deterministic and probabilistic metrics to facilitate consistent training and evaluation. To establish strong baselines, we implement and evaluate a range of models across diverse architectures, including UNets, Transformers, and Graph-based networks, as well as different boundary conditioning strategies and training objectives. While focused on India, IndiaWeatherBench is easily extensible to other geographic regions. We open-source all raw and preprocessed datasets, model implementations, and evaluation pipelines to promote accessibility and future development. We hope IndiaWeatherBench will serve as a foundation for advancing regional weather forecasting research. Code is available at https://github.com/tung-nd/IndiaWeatherBench.

cs.LG↗

arXiv2025

Iceberg: Enhancing HLS Modeling with Synthetic Data

Deep learning-based prediction models for High-Level Synthesis (HLS) of hardware designs often struggle to generalize. In this paper, we study how to close the generalizability gap of these models through pretraining on synthetic data and introduce Iceberg, a synthetic data augmentation approach that expands both large language model (LLM)-generated programs and weak labels of unseen design configurations. Our weak label generation method is integrated with an in-context model architecture, enabling meta-learning from actual and proximate labels. Iceberg improves the geometric mean modeling accuracy by $86.4\%$ when adapt to six real-world applications with few-shot examples and achieves a $2.47\times$ and a $1.12\times$ better offline DSE performance when adapting to two different test datasets. Our open-sourced code is here: https://github.com/UCLA-VAST/iceberg

cs.LG↗

arXiv2025

PhysiX: A Foundation Model for Physics Simulations

Foundation models have achieved remarkable success across video, image, and language domains. By scaling up the number of parameters and training datasets, these models acquire generalizable world knowledge and often surpass task-specific approaches. However, such progress has yet to extend to the domain of physics simulation. A primary bottleneck is data scarcity: while millions of images, videos, and textual resources are readily available on the internet, the largest physics simulation datasets contain only tens of thousands of samples. This data limitation hinders the use of large models, as overfitting becomes a major concern. As a result, physics applications typically rely on small models, which struggle with long-range prediction due to limited context understanding. Additionally, unlike images, videos, or text-which typically exhibit fixed granularity-physics datasets often vary drastically in scale, amplifying the challenges of scaling up multitask training. We introduce PhysiX, the first large-scale foundation model for physics simulation. PhysiX is a 4.5B parameter autoregressive generative model. It uses a discrete tokenizer to encode physical processes at different scales into a sequence of discrete tokens, and employs an autoregressive next-token prediction objective to model such processes in the token space. To mitigate the rounding error in the discretization process, PhysiX incorporates a specialized refinement module. Through extensive experiments, we show that PhysiX effectively addresses the data bottleneck, outperforming task-specific baselines under comparable settings as well as the previous absolute state-of-the-art approaches on The Well benchmark. Our results indicate that knowledge learned from natural videos can be successfully transferred to physics simulation, and that joint training across diverse simulation tasks enables synergistic learning.

cs.LG↗

arXiv2025

Mercury: Ultra-Fast Language Models Based on Diffusion

We present Mercury, a new generation of commercial-scale large language models (LLMs) based on diffusion. These models are parameterized via the Transformer architecture and trained to predict multiple tokens in parallel. In this report, we detail Mercury Coder, our first set of diffusion LLMs designed for coding applications. Currently, Mercury Coder comes in two sizes: Mini and Small. These models set a new state-of-the-art on the speed-quality frontier. Based on independent evaluations conducted by Artificial Analysis, Mercury Coder Mini and Mercury Coder Small achieve state-of-the-art throughputs of 1109 tokens/sec and 737 tokens/sec, respectively, on NVIDIA H100 GPUs and outperform speed-optimized frontier models by up to 10x on average while maintaining comparable quality. We discuss additional results on a variety of code benchmarks spanning multiple languages and use-cases as well as real-world validation by developers on Copilot Arena, where the model currently ranks second on quality and is the fastest model overall. We also release a public API at https://platform.inceptionlabs.ai/ and free playground at https://chat.inceptionlabs.ai

cs.CL↗

arXiv2025

OpenThoughts: Data Recipes for Reasoning Models

Reasoning models have made rapid progress on many benchmarks involving math, code, and science. Yet, there are still many open questions about the best training recipes for reasoning since state-of-the-art models often rely on proprietary datasets with little to no public information available. To address this, the goal of the OpenThoughts project is to create open-source datasets for training reasoning models. After initial explorations, our OpenThoughts2-1M dataset led to OpenThinker2-32B, the first model trained on public reasoning data to match DeepSeek-R1-Distill-32B on standard reasoning benchmarks such as AIME and LiveCodeBench. We then improve our dataset further by systematically investigating each step of our data generation pipeline with 1,000+ controlled experiments, which led to OpenThoughts3. Scaling the pipeline to 1.2M examples and using QwQ-32B as teacher yields our OpenThoughts3-7B model, which achieves state-of-the-art results: 53% on AIME 2025, 51% on LiveCodeBench 06/24-01/25, and 54% on GPQA Diamond - improvements of 15.3, 17.2, and 20.5 percentage points compared to the DeepSeek-R1-Distill-Qwen-7B. All of our datasets and models are available on https://openthoughts.ai.

cs.LG↗

arXiv2025

d1: Scaling Reasoning in Diffusion Large Language Models via Reinforcement Learning

Recent large language models (LLMs) have demonstrated strong reasoning capabilities that benefits from online reinforcement learning (RL). These capabilities have primarily been demonstrated within the left-to-right autoregressive (AR) generation paradigm. In contrast, non-autoregressive paradigms based on diffusion generate text in a coarse-to-fine manner. Although recent diffusion-based large language models (dLLMs) have achieved competitive language modeling performance compared to their AR counterparts, it remains unclear if dLLMs can also leverage recent advances in LLM reasoning. To this end, we propose d1, a framework to adapt pre-trained masked dLLMs into reasoning models via a combination of supervised finetuning (SFT) and RL. Specifically, we develop and extend techniques to improve reasoning in pretrained dLLMs: (a) we utilize a masked SFT technique to distill knowledge and instill self-improvement behavior directly from existing datasets, and (b) we introduce a novel critic-free, policy-gradient based RL algorithm called diffu-GRPO, the first integration of policy gradient methods to masked dLLMs. Through empirical studies, we investigate the performance of different post-training recipes on multiple mathematical and planning benchmarks. We find that d1 yields the best performance and significantly improves performance of a state-of-the-art dLLM. Our code is released at https://dllm-reasoning.github.io/.

cs.CL↗

arXiv2025

MedMax: Mixed-Modal Instruction Tuning for Training Biomedical Assistants

Recent advancements in mixed-modal generative have opened new avenues for developing unified biomedical assistants capable of analyzing biomedical images, answering complex questions about them, and generating multimodal patient reports. However, existing datasets face challenges such as small sizes, limited coverage of biomedical tasks and domains, and a reliance on narrow sources. To address these gaps, we present MedMax, a large-scale multimodal biomedical instruction-tuning dataset for mixed-modal foundation models. With 1.47 million instances, MedMax encompasses a diverse range of tasks, including interleaved image-text generation, biomedical image captioning and generation, visual chat, and report understanding. These tasks span knowledge across diverse biomedical domains, including radiology and histopathology, grounded in medical papers and YouTube videos. Subsequently, we fine-tune a mixed-modal foundation model on the MedMax dataset, achieving significant performance improvements: a 26% gain over the Chameleon model and an 18.3% improvement over GPT-4o across 12 downstream biomedical visual question-answering tasks. Finally, we introduce a unified evaluation suite for biomedical tasks to guide the development of mixed-modal biomedical AI assistants. The data, model, and code is available at https://mint-medmax.github.io/.

cs.AI↗

arXiv2025

Multi-fidelity Reinforcement Learning Control for Complex Dynamical Systems

Controlling instabilities in complex dynamical systems is challenging in scientific and engineering applications. Deep reinforcement learning (DRL) has seen promising results for applications in different scientific applications. The many-query nature of control tasks requires multiple interactions with real environments of the underlying physics. However, it is usually sparse to collect from the experiments or expensive to simulate for complex dynamics. Alternatively, controlling surrogate modeling could mitigate the computational cost issue. However, a fast and accurate learning-based model by offline training makes it very hard to get accurate pointwise dynamics when the dynamics are chaotic. To bridge this gap, the current work proposes a multi-fidelity reinforcement learning (MFRL) framework that leverages differentiable hybrid models for control tasks, where a physics-based hybrid model is corrected by limited high-fidelity data. We also proposed a spectrum-based reward function for RL learning. The effect of the proposed framework is demonstrated on two complex dynamics in physics. The statistics of the MFRL control result match that computed from many-query evaluations of the high-fidelity environments and outperform other SOTA baselines.

cs.LG↗

arXiv2025

OmniFlow: Any-to-Any Generation with Multi-Modal Rectified Flows

We introduce OmniFlow, a novel generative model designed for any-to-any generation tasks such as text-to-image, text-to-audio, and audio-to-image synthesis. OmniFlow advances the rectified flow (RF) framework used in text-to-image models to handle the joint distribution of multiple modalities. It outperforms previous any-to-any models on a wide range of tasks, such as text-to-image and text-to-audio synthesis. Our work offers three key contributions: First, we extend RF to a multi-modal setting and introduce a novel guidance mechanism, enabling users to flexibly control the alignment between different modalities in the generated outputs. Second, we propose a novel architecture that extends the text-to-image MMDiT architecture of Stable Diffusion 3 and enables audio and text generation. The extended modules can be efficiently pretrained individually and merged with the vanilla text-to-image MMDiT for fine-tuning. Lastly, we conduct a comprehensive study on the design choices of rectified flow transformers for large-scale audio and text generation, providing valuable insights into optimizing performance across diverse modalities. The Code will be available at https://github.com/jacklishufan/OmniFlows.

cs.MM↗

arXiv2025

Reflect-DiT: Inference-Time Scaling for Text-to-Image Diffusion Transformers via In-Context Reflection

The predominant approach to advancing text-to-image generation has been training-time scaling, where larger models are trained on more data using greater computational resources. While effective, this approach is computationally expensive, leading to growing interest in inference-time scaling to improve performance. Currently, inference-time scaling for text-to-image diffusion models is largely limited to best-of-N sampling, where multiple images are generated per prompt and a selection model chooses the best output. Inspired by the recent success of reasoning models like DeepSeek-R1 in the language domain, we introduce an alternative to naive best-of-N sampling by equipping text-to-image Diffusion Transformers with in-context reflection capabilities. We propose Reflect-DiT, a method that enables Diffusion Transformers to refine their generations using in-context examples of previously generated images alongside textual feedback describing necessary improvements. Instead of passively relying on random sampling and hoping for a better result in a future generation, Reflect-DiT explicitly tailors its generations to address specific aspects requiring enhancement. Experimental results demonstrate that Reflect-DiT improves performance on the GenEval benchmark (+0.19) using SANA-1.0-1.6B as a base model. Additionally, it achieves a new state-of-the-art score of 0.81 on GenEval while generating only 20 samples per prompt, surpassing the previous best score of 0.80, which was obtained using a significantly larger model (SANA-1.5-4.8B) with 2048 samples under the best-of-N approach.

cs.CV↗

arXiv2025

VideoPhy-2: A Challenging Action-Centric Physical Commonsense Evaluation in Video Generation

Large-scale video generative models, capable of creating realistic videos of diverse visual concepts, are strong candidates for general-purpose physical world simulators. However, their adherence to physical commonsense across real-world actions remains unclear (e.g., playing tennis, backflip). Existing benchmarks suffer from limitations such as limited size, lack of human evaluation, sim-to-real gaps, and absence of fine-grained physical rule analysis. To address this, we introduce VideoPhy-2, an action-centric dataset for evaluating physical commonsense in generated videos. We curate 200 diverse actions and detailed prompts for video synthesis from modern generative models. We perform human evaluation that assesses semantic adherence, physical commonsense, and grounding of physical rules in the generated videos. Our findings reveal major shortcomings, with even the best model achieving only 22% joint performance (i.e., high semantic and physical commonsense adherence) on the hard subset of VideoPhy-2. We find that the models particularly struggle with conservation laws like mass and momentum. Finally, we also train VideoPhy-AutoEval, an automatic evaluator for fast, reliable assessment on our dataset. Overall, VideoPhy-2 serves as a rigorous benchmark, exposing critical gaps in video generative models and guiding future research in physically-grounded video generation. The data and code is available at https://videophy2.github.io/.

cs.CV↗

arXiv2025

Enabling Autoregressive Models to Fill In Masked Tokens

Historically, LLMs have been trained using either autoregressive (AR) or masked language modeling (MLM) objectives, with AR models gaining dominance in recent years. However, AR models are inherently incapable of masked infilling, which is the ability to predict masked tokens between past and future context. In contrast, MLM models suffer from intrinsic computational inefficiencies during both training and inference that hinder their scalability. This work introduces MARIA (Masked and Autoregressive Infilling Architecture), a novel approach that leverages the strengths of both paradigms to achieve state-of-the-art masked infilling performance. MARIA combines a pre-trained MLM and AR model by training a linear decoder that takes their concatenated hidden states as input. This minimal modification enables the AR model to perform infilling while retaining its inherent advantages in terms of faster inference with KV caching. Our results demonstrate that MARIA significantly outperforms existing methods, namely discrete diffusion models, on masked infilling tasks.

cs.LG↗