Author name cluster

Tal Ben-Nun

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6 papers

2 author rows

NeurIPS Conference 2025 Conference Paper

BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

Evan Antoniuk
Shehtab Zaman
Tal Ben-Nun
Peggy Li
James Diffenderfer
Busra Sahin
Obadiah Smolenski
Everett Grethel

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions, but ML models struggle to generalize OOD. Currently, no systematic benchmarks exist for molecular OOD prediction tasks. We present BOOM, $\textbf{b}$enchmarks for $\textbf{o}$ut-$\textbf{o}f$-$\textbf{d}$istribution $\textbf{m}$olecular property predictions: a chemically-informed benchmark for OOD performance on common molecular property prediction tasks. We evaluate over 150 model-task combinations to benchmark deep learning models on OOD performance. Overall, we find that no existing model achieves strong generalization across all tasks: even the top-performing model exhibited an average OOD error 3$\times$ higher than in-distribution. Current chemical foundation models do not show strong OOD extrapolation, while models with high inductive bias can perform well on OOD tasks with simple, specific properties. We perform extensive ablation experiments, highlighting how data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation impact OOD performance. Developing models with strong OOD generalization is a new frontier challenge in chemical ML. This open-source benchmark is available at https: //github. com/FLASK-LLNL/BOOM

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NeurIPS Conference 2025 Conference Paper

Trajectory Balance with Asynchrony: Decoupling Exploration and Learning for Fast, Scalable LLM Post-Training

Brian Bartoldson
Siddarth Venkatraman
James Diffenderfer
Moksh Jain
Tal Ben-Nun
Seanie Lee
Minsu Kim
Johan Obando Ceron

Reinforcement learning (RL) is a critical component of large language model (LLM) post-training. However, on-policy algorithms used for post-training are not naturally robust to a diversified content of experience replay buffers, which asynchronous off-policy actors can efficiently populate in parallel to training. We propose efficiently learning on such off-policy data via Trajectory Balance with Asynchrony (TBA), an approach to asynchronous RL for LLMs that leverages the principled off-policy TB objective. On math, preference-tuning, and automated red-teaming tasks, we post-train models ranging from Pythia 410M to Qwen 2. 5 7B, finding TBA offers speed and performance boosts over strong baselines like Online DPO and Dr. GRPO. Beyond TBA's performance benefits (high accuracy even as asynchrony grows) and speedups ($4\times$ or more), we show its reward- and recency-prioritizing sampling enable further gains as data generation is scaled. Our code is available at https: //github. com/bbartoldson/TBA.

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NeurIPS Conference 2022 Conference Paper

ENS-10: A Dataset For Post-Processing Ensemble Weather Forecasts

Saleh Ashkboos
Langwen Huang
Nikoli Dryden
Tal Ben-Nun
Peter Dueben
Lukas Gianinazzi
Luca Kummer
Torsten Hoefler

Post-processing ensemble prediction systems can improve the reliability of weather forecasting, especially for extreme event prediction. In recent years, different machine learning models have been developed to improve the quality of weather post-processing. However, these models require a comprehensive dataset of weather simulations to produce high-accuracy results, which comes at a high computational cost to generate. This paper introduces the ENS-10 dataset, consisting of ten ensemble members spanning 20 years (1998--2017). The ensemble members are generated by perturbing numerical weather simulations to capture the chaotic behavior of the Earth. To represent the three-dimensional state of the atmosphere, ENS-10 provides the most relevant atmospheric variables at 11 distinct pressure levels and the surface at \ang{0. 5} resolution for forecast lead times T=0, 24, and 48 hours (two data points per week). We propose the ENS-10 prediction correction task for improving the forecast quality at a 48-hour lead time through ensemble post-processing. We provide a set of baselines and compare their skill at correcting the predictions of three important atmospheric variables. Moreover, we measure the baselines' skill at improving predictions of extreme weather events using our dataset. The ENS-10 dataset is available under the Creative Commons Attribution 4. 0 International (CC BY 4. 0) license.

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ICML Conference 2021 Conference Paper

ProGraML: A Graph-based Program Representation for Data Flow Analysis and Compiler Optimizations

Chris Cummins
Zacharias V. Fisches
Tal Ben-Nun
Torsten Hoefler
Michael F. P. O'Boyle
Hugh James Leather

Machine learning (ML) is increasingly seen as a viable approach for building compiler optimization heuristics, but many ML methods cannot replicate even the simplest of the data flow analyses that are critical to making good optimization decisions. We posit that if ML cannot do that, then it is insufficiently able to reason about programs. We formulate data flow analyses as supervised learning tasks and introduce a large open dataset of programs and their corresponding labels from several analyses. We use this dataset to benchmark ML methods and show that they struggle on these fundamental program reasoning tasks. We propose ProGraML - Program Graphs for Machine Learning - a language-independent, portable representation of program semantics. ProGraML overcomes the limitations of prior works and yields improved performance on downstream optimization tasks.

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JMLR Journal 2021 Journal Article

Sparsity in Deep Learning: Pruning and growth for efficient inference and training in neural networks

Torsten Hoefler
Dan Alistarh
Tal Ben-Nun
Nikoli Dryden
Alexandra Peste

The growing energy and performance costs of deep learning have driven the community to reduce the size of neural networks by selectively pruning components. Similarly to their biological counterparts, sparse networks generalize just as well, sometimes even better than, the original dense networks. Sparsity promises to reduce the memory footprint of regular networks to fit mobile devices, as well as shorten training time for ever growing networks. In this paper, we survey prior work on sparsity in deep learning and provide an extensive tutorial of sparsification for both inference and training. We describe approaches to remove and add elements of neural networks, different training strategies to achieve model sparsity, and mechanisms to exploit sparsity in practice. Our work distills ideas from more than 300 research papers and provides guidance to practitioners who wish to utilize sparsity today, as well as to researchers whose goal is to push the frontier forward. We include the necessary background on mathematical methods in sparsification, describe phenomena such as early structure adaptation, the intricate relations between sparsity and the training process, and show techniques for achieving acceleration on real hardware. We also define a metric of pruned parameter efficiency that could serve as a baseline for comparison of different sparse networks. We close by speculating on how sparsity can improve future workloads and outline major open problems in the field. [abs] [ pdf ][ bib ] [ code ] &copy JMLR 2021. ( edit, beta )

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NeurIPS Conference 2018 Conference Paper

Neural Code Comprehension: A Learnable Representation of Code Semantics

Tal Ben-Nun
Alice Shoshana Jakobovits
Torsten Hoefler

With the recent success of embeddings in natural language processing, research has been conducted into applying similar methods to code analysis. Most works attempt to process the code directly or use a syntactic tree representation, treating it like sentences written in a natural language. However, none of the existing methods are sufficient to comprehend program semantics robustly, due to structural features such as function calls, branching, and interchangeable order of statements. In this paper, we propose a novel processing technique to learn code semantics, and apply it to a variety of program analysis tasks. In particular, we stipulate that a robust distributional hypothesis of code applies to both human- and machine-generated programs. Following this hypothesis, we define an embedding space, inst2vec, based on an Intermediate Representation (IR) of the code that is independent of the source programming language. We provide a novel definition of contextual flow for this IR, leveraging both the underlying data- and control-flow of the program. We then analyze the embeddings qualitatively using analogies and clustering, and evaluate the learned representation on three different high-level tasks. We show that even without fine-tuning, a single RNN architecture and fixed inst2vec embeddings outperform specialized approaches for performance prediction (compute device mapping, optimal thread coarsening); and algorithm classification from raw code (104 classes), where we set a new state-of-the-art.

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