Mauricio Tec

Mauricio Tec, Kevin Josey, Oladimeji Mudele et al.

A fundamental task in causal inference is estimating the effect of distribution shift in the treatment variable. We refer to this problem as shift-response function (SRF) estimation. Existing neural network methods for causal inference lack theoretical guarantees and practical implementations for SRF estimation. In this paper, we introduce Targeted Regularization for Exposure Shifts with Neural Networks (TRESNET), a method to estimate SRFs with robustness and efficiency guarantees. Our contributions are twofold. First, we propose a targeted regularization loss for neural networks with theoretical properties that ensure double robustness and asymptotic efficiency specific to SRF estimation. Second, we extend targeted regularization to support loss functions from the exponential family to accommodate non-continuous outcome distributions (e.g., discrete counts). We conduct benchmark experiments demonstrating TRESNET's broad applicability and competitiveness. We then apply our method to a key policy question in public health to estimate the causal effect of revising the US National Ambient Air Quality Standards (NAAQS) for PM 2.5 from 12 $μg/m^3$ to 9 $μg/m^3$. This change has been recently proposed by the US Environmental Protection Agency (EPA). Our goal is to estimate the reduction in deaths that would result from this anticipated revision using data consisting of 68 million individuals across the U.S.

Guillermo Bernárdez, Lev Telyatnikov, Marco Montagna et al.

This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learning and Generative Modeling (GRaM). The challenge focused on the problem of representing data in different discrete topological domains in order to bridge the gap between Topological Deep Learning (TDL) and other types of structured datasets (e.g. point clouds, graphs). Specifically, participants were asked to design and implement topological liftings, i.e. mappings between different data structures and topological domains --like hypergraphs, or simplicial/cell/combinatorial complexes. The challenge received 52 submissions satisfying all the requirements. This paper introduces the main scope of the challenge, and summarizes the main results and findings.

Shresth Verma, Mauricio Tec, Cheol Woo Kim et al.

While LLMs excel at single-turn generation, they struggle with long-horizon, multi-turn interactions. Offline reinforcement learning (RL) offers a scalable approach, yet its performance hinges on the availability and quality of multi-turn trajectory data. A common remedy is to augment training with synthetic trajectories generated by LLMs or simulators, but synthetic data is highly heterogeneous in quality, and naively treating all trajectories as equally informative can degrade performance. We propose BOOST, a bilevel optimization framework where the inner level trains the LLM on reweighted data and the outer level trains a lightweight reweighting head on held-out real validation tasks, assigning continuous trajectory-level weights without requiring an external judge. To ground this approach, we derive a PAC-Bayesian bound revealing a three-way trade-off: synthetic data increases diversity but risks task-shift, while concentrating weight on high-quality trajectories improves empirical performance at the cost of effective sample size. Empirically, our method consistently outperforms multiple baselines. Analysis reveals it upweights synthetic trajectories that align with the real data distribution and exhibit higher qualitative merit.

Christopher Tosh, Mauricio Tec, Wesley Tansey

A fundamental task in science is to design experiments that yield valuable insights about the system under study. Mathematically, these insights can be represented as a utility or risk function that shapes the value of conducting each experiment. We present PDBAL, a targeted active learning method that adaptively designs experiments to maximize scientific utility. PDBAL takes a user-specified risk function and combines it with a probabilistic model of the experimental outcomes to choose designs that rapidly converge on a high-utility model. We prove theoretical bounds on the label complexity of PDBAL and provide fast closed-form solutions for designing experiments with common exponential family likelihoods. In simulation studies, PDBAL consistently outperforms standard untargeted approaches that focus on maximizing expected information gain over the design space. Finally, we demonstrate the scientific potential of PDBAL through a study on a large cancer drug screen dataset where PDBAL quickly recovers the most efficacious drugs with a small fraction of the total number of experiments.

Claudio Battiloro, Ege Karaismailoğlu, Mauricio Tec et al.

Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue. TDL enables the principled modeling of arbitrary multi-way, hierarchical higher-order interactions by operating on combinatorial topological spaces, such as simplicial or cell complexes, instead of graphs. However, little is known about how to leverage geometric features such as positions and velocities for TDL. This paper introduces E(n)-Equivariant Topological Neural Networks (ETNNs), which are E(n)-equivariant message-passing networks operating on combinatorial complexes, formal objects unifying graphs, hypergraphs, simplicial, path, and cell complexes. ETNNs incorporate geometric node features while respecting rotation, reflection, and translation equivariance. Moreover, being TDL models, ETNNs are natively ready for settings with heterogeneous interactions. We provide a theoretical analysis to show the improved expressiveness of ETNNs over architectures for geometric graphs. We also show how E(n)-equivariant variants of TDL models can be directly derived from our framework. The broad applicability of ETNNs is demonstrated through two tasks of vastly different scales: i) molecular property prediction on the QM9 benchmark and ii) land-use regression for hyper-local estimation of air pollution with multi-resolution irregular geospatial data. The results indicate that ETNNs are an effective tool for learning from diverse types of richly structured data, as they match or surpass SotA equivariant TDL models with a significantly smaller computational burden, thus highlighting the benefits of a principled geometric inductive bias. Our implementation of ETNNs can be found at https://github.com/NSAPH-Projects/topological-equivariant-networks.

Lev Telyatnikov, Guillermo Bernardez, Marco Montagna et al.

This work introduces TopoBench, an open-source library designed to standardize benchmarking and accelerate research in topological deep learning (TDL). TopoBench decomposes TDL into a sequence of independent modules for data generation, loading, transforming and processing, as well as model training, optimization and evaluation. This modular organization provides flexibility for modifications and facilitates the adaptation and optimization of various TDL pipelines. A key feature of TopoBench is its support for transformations and lifting across topological domains. Mapping the topology and features of a graph to higher-order topological domains, such as simplicial and cell complexes, enables richer data representations and more fine-grained analyses. The applicability of TopoBench is demonstrated by benchmarking several TDL architectures across diverse tasks and datasets.

Mauricio Tec, James Scott, Corwin Zigler

Estimating the causal effects of a spatially-varying intervention on a spatially-varying outcome may be subject to non-local confounding (NLC), a phenomenon that can bias estimates when the treatments and outcomes of a given unit are dictated in part by the covariates of other nearby units. In particular, NLC is a challenge for evaluating the effects of environmental policies and climate events on health-related outcomes such as air pollution exposure. This paper first formalizes NLC using the potential outcomes framework, providing a comparison with the related phenomenon of causal interference. Then, it proposes a broadly applicable framework, termed "weather2vec", that uses the theory of balancing scores to learn representations of non-local information into a scalar or vector defined for each observational unit, which is subsequently used to adjust for confounding in conjunction with causal inference methods. The framework is evaluated in a simulation study and two case studies on air pollution where the weather is an (inherently regional) known confounder.

Mauricio Tec, Guojun Xiong, Haichuan Wang et al.

Deep Reinforcement Learning (RL) is remarkably effective in addressing sequential resource allocation problems in domains such as healthcare, public policy, and resource management. However, deep RL policies often lack transparency and adaptability, challenging their deployment alongside human decision-makers. In contrast, Language Agents, powered by large language models (LLMs), provide human-understandable reasoning but may struggle with effective decision making. To bridge this gap, we propose Rule-Bottleneck Reinforcement Learning (RBRL), a novel framework that jointly optimizes decision and explanations. At each step, RBRL generates candidate rules with an LLM, selects among them using an attention-based RL policy, and determines the environment action with an explanation via chain-of-thought reasoning. The RL rule selection is optimized using the environment rewards and an explainability metric judged by the LLM. Evaluations in real-world scenarios highlight RBRL's competitive performance with deep RL and efficiency gains over LLM fine-tuning. A survey further confirms the enhanced quality of its explanations.

Julian Kleutgens, Claudio Battiloro, Lingkai Kong et al.

Discrete diffusion models (DMs) have achieved strong performance in language and other discrete domains, offering a compelling alternative to autoregressive modeling. Yet this performance typically depends on large training datasets, challenging the performance of DMs in small-data regimes -- common under real-world constraints. Aimed at this challenge, recent work in continuous DMs suggests that transfer learning via classifier ratio-based guidance can adapt a pretrained DM to a related target distribution, often outperforming alternatives such as full-weight fine-tuning on the target data. By contrast, transfer learning for discrete DMs remains unexplored. We address this gap by exploring practical analogues of ratio-based transfer learning for discrete DMs. Our theoretical analysis shows that a direct extension of existing ratio-based guidance is computationally prohibitive, scaling with vocabulary size. To overcome this limitation, we introduce a scheduling mechanism that yields a practical algorithm, Guided Transfer Learning for discrete diffusion models (GTL). GTL enables sampling from a target distribution without modifying the pretrained denoiser and reduces the cost to linear scaling in vocabulary size, which in turn supports longer sequence generation. We evaluate GTL on sequential data, including synthetic Markov chains and language modeling tasks, and provide a detailed empirical analysis of its behavior. The results highlight a clear trade-off: when target datasets are large, weight fine-tuning is often preferable, whereas GTL becomes increasingly effective as target data shrinks. Finally, we experimentally demonstrate a key failure mode of GTL: when the source and target distributions overlap poorly, the ratio-based classifier required for guidance becomes unreliable, limiting transfer performance.

Cheol Woo Kim, Shresth Verma, Mauricio Tec et al.

Direct Preference Optimization (DPO) has become a popular method for fine-tuning large language models (LLMs) due to its stability and simplicity. However, it is also known to be sensitive to noise in the data and prone to overfitting. Recent works have proposed using distributionally robust optimization (DRO) to address potential noise and distributional shift in the data. However, these methods often suffer from excessive conservatism and high computational cost. We propose DPO-PRO (DPO with Preference Robustness), a robust fine-tuning algorithm based on DPO which accounts for uncertainty in the preference distribution through a lightweight DRO formulation. Unlike prior DRO-based variants, DPO-PRO focuses solely on uncertainty in preferences, avoiding unnecessary conservatism and incurring negligible computational overhead. We further show that DPO-PRO is equivalent to a regularized DPO objective that penalizes model overconfidence under weak preference signals. We evaluate DPO-PRO on standard alignment benchmarks and a real-world public health task. Experimental results show that our method consistently improves robustness to noisy preference signals compared to existing DPO variants.

Cheol Woo Kim, Shresth Verma, Mauricio Tec et al.

We study an LLM fine-tuning task for designing reward functions for sequential resource allocation problems in public health, guided by human preferences expressed in natural language. This setting presents a challenging testbed for alignment due to complex and ambiguous objectives and limited data availability. We propose DPO-PRO, a robust fine-tuning algorithm based on Direct Preference Optimization (DPO), which accounts for uncertainty in the preference distribution using a lightweight Distributionally Robust Optimization (DRO) formulation. Unlike prior DRO-based DPO methods, DPO-PRO is significantly less conservative. We evaluate DPO-PRO on a real-world maternal mobile health program operated by the non-profit organization ARMMAN, as well as on standard alignment benchmarks. Experimental results demonstrate that our method consistently improves robustness to noisy preference signals compared to existing DPO variants. Moreover, DPO-PRO achieves comparable performance to prior self-reflection-based baseline for reward function design, while requiring significantly lower inference-time cost.

Ellen M. Considine, Rachel C. Nethery, Gregory A. Wellenius et al.

A key strategy in societal adaptation to climate change is using alert systems to prompt preventative action and reduce the adverse health impacts of extreme heat events. This paper implements and evaluates reinforcement learning (RL) as a tool to optimize the effectiveness of such systems. Our contributions are threefold. First, we introduce a new publicly available RL environment enabling the evaluation of the effectiveness of heat alert policies to reduce heat-related hospitalizations. The rewards model is trained from a comprehensive dataset of historical weather, Medicare health records, and socioeconomic/geographic features. We use scalable Bayesian techniques tailored to the low-signal effects and spatial heterogeneity present in the data. The transition model uses real historical weather patterns enriched by a data augmentation mechanism based on climate region similarity. Second, we use this environment to evaluate standard RL algorithms in the context of heat alert issuance. Our analysis shows that policy constraints are needed to improve RL's initially poor performance. Third, a post-hoc contrastive analysis provides insight into scenarios where our modified heat alert-RL policies yield significant gains/losses over the current National Weather Service alert policy in the United States.

Ishan Durugkar, Mauricio Tec, Scott Niekum et al.

Learning with an objective to minimize the mismatch with a reference distribution has been shown to be useful for generative modeling and imitation learning. In this paper, we investigate whether one such objective, the Wasserstein-1 distance between a policy's state visitation distribution and a target distribution, can be utilized effectively for reinforcement learning (RL) tasks. Specifically, this paper focuses on goal-conditioned reinforcement learning where the idealized (unachievable) target distribution has full measure at the goal. This paper introduces a quasimetric specific to Markov Decision Processes (MDPs) and uses this quasimetric to estimate the above Wasserstein-1 distance. It further shows that the policy that minimizes this Wasserstein-1 distance is the policy that reaches the goal in as few steps as possible. Our approach, termed Adversarial Intrinsic Motivation (AIM), estimates this Wasserstein-1 distance through its dual objective and uses it to compute a supplemental reward function. Our experiments show that this reward function changes smoothly with respect to transitions in the MDP and directs the agent's exploration to find the goal efficiently. Additionally, we combine AIM with Hindsight Experience Replay (HER) and show that the resulting algorithm accelerates learning significantly on several simulated robotics tasks when compared to other rewards that encourage exploration or accelerate learning.