Sumanth Varambally

Sumanth Varambally, Yi-An Ma, Rose Yu

Discovering causal relationships from time series data is significant in fields such as finance, climate science, and neuroscience. However, contemporary techniques rely on the simplifying assumption that data originates from the same causal model, while in practice, data is heterogeneous and can stem from different causal models. In this work, we relax this assumption and perform causal discovery from time series data originating from a mixture of causal models. We propose a general variational inference-based framework called MCD to infer the underlying causal models as well as the mixing probability of each sample. Our approach employs an end-to-end training process that maximizes an evidence-lower bound for the data likelihood. We present two variants: MCD-Linear for linear relationships and independent noise, and MCD-Nonlinear for nonlinear causal relationships and history-dependent noise. We demonstrate that our method surpasses state-of-the-art benchmarks in causal discovery tasks through extensive experimentation on synthetic and real-world datasets, particularly when the data emanates from diverse underlying causal graphs. Theoretically, we prove the identifiability of such a model under some mild assumptions.

Andrew Y. Zhou, Sharvaree Vadgama, Sumanth Varambally et al.

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality ligand candidates, a result of the syntactic limitations of current models with regard to molecular strings. In this paper, we introduce $\texttt{ToolMol}$, an evolutionary agentic framework for de novo drug design. $\texttt{ToolMol}$ combines a multi-objective genetic algorithm with an agentic LLM operator that iteratively updates the ligand population. We build a comprehensive toolbox of RDKit-backed functions that allows our agentic operator to consisently make precise ligand modifications. $\texttt{ToolMol}$ achieves state-of-the-art performance on multi-objective property optimization tasks, discovering drug-like and synthesizable ligands that have $>10\%$ stronger predicted binding affinity compared to existing methods, evaluated on three protein targets. $\texttt{ToolMol}$ ligands additionally achieve state-of-the-art results in gold-standard Absolute Binding Free Energy scores, gaining over existing methods by over $35\%$. By studying chain-of-thought reasoning traces, we observe that tool-calling enables the model to more faithfully execute its planned modifications, efficiently exploiting the strong chemical prior knowledge in LLMs.

Kun Wang, Sumanth Varambally, Duncan Watson-Parris et al.

Many important phenomena in scientific fields like climate, neuroscience, and epidemiology are naturally represented as spatiotemporal gridded data with complex interactions. Inferring causal relationships from these data is a challenging problem compounded by the high dimensionality of such data and the correlations between spatially proximate points. We present SPACY (SPAtiotemporal Causal discoverY), a novel framework based on variational inference, designed to model latent time series and their causal relationships from spatiotemporal data. SPACY alleviates the high-dimensional challenge by discovering causal structures in the latent space. To aggregate spatially proximate, correlated grid points, we use spatial factors, parametrized by spatial kernel functions, to map observational time series to latent representations. Theoretically, we generalize the problem to a continuous spatial domain and establish identifiability when the observations arise from a nonlinear, invertible function of the product of latent series and spatial factors. Using this approach, we avoid assumptions that are often unverifiable, including those about instantaneous effects or sufficient variability. Empirically, SPACY outperforms state-of-the-art baselines on synthetic data, even in challenging settings where existing methods struggle, while remaining scalable for large grids. SPACY also identifies key known phenomena from real-world climate data. An implementation of SPACY is available at https://github.com/Rose-STL-Lab/SPACY/

Sumanth Varambally, Thomas Voice, Yanchao Sun et al.

Large Language Models (LLMs) demonstrate impressive mathematical reasoning abilities, but their solutions frequently contain errors that cannot be automatically verified. Formal theorem proving systems such as Lean 4 offer automated verification with complete accuracy, motivating recent efforts to build specialized prover LLMs that generate verifiable proofs in formal languages. However, a significant gap remains: current prover LLMs solve substantially fewer problems than general-purpose LLMs operating in natural language. We introduce Hilbert, an agentic framework that bridges this gap by combining the complementary strengths of informal reasoning and formal verification. Our system orchestrates four components: an informal LLM that excels at mathematical reasoning, a specialized prover LLM optimized for Lean 4 tactics, a formal verifier, and a semantic theorem retriever. Given a problem that the prover is unable to solve, Hilbert employs recursive decomposition to split the problem into subgoals that it solves with the prover or reasoner LLM. It leverages verifier feedback to refine incorrect proofs as necessary. Experimental results demonstrate that Hilbert substantially outperforms existing approaches on key benchmarks, achieving 99.2% on miniF2F, 6.6% points above the best publicly available method. Hilbert achieves the best known result on PutnamBench. It solves 462/660 problems (70.0%), outperforming proprietary approaches like SeedProver (50.4%) and achieving a 422% improvement over the best publicly available baseline. Thus, Hilbert effectively narrows the gap between informal reasoning and formal proof generation.

Sumanth Varambally, Marshall Fisher, Jas Thakker et al.

Foundation models for weather science are pre-trained on vast amounts of structured numerical data and outperform traditional weather forecasting systems. However, these models lack language-based reasoning capabilities, limiting their utility in interactive scientific workflows. Large language models (LLMs) excel at understanding and generating text but cannot reason about high-dimensional meteorological datasets. We bridge this gap by building a novel agentic framework for weather science. Our framework includes a Python code-based environment for agents (ZephyrusWorld) to interact with weather data, featuring tools like an interface to WeatherBench 2 dataset, geoquerying for geographical masks from natural language, weather forecasting, and climate simulation capabilities. We design Zephyrus, a multi-turn LLM-based weather agent that iteratively analyzes weather datasets, observes results, and refines its approach through conversational feedback loops. We accompany the agent with a new benchmark, ZephyrusBench, with a scalable data generation pipeline that constructs diverse question-answer pairs across weather-related tasks, from basic lookups to advanced forecasting, extreme event detection, and counterfactual reasoning. Experiments on this benchmark demonstrate the strong performance of Zephyrus agents over text-only baselines, outperforming them by up to 35 percentage points in correctness. However, on harder tasks, Zephyrus performs similarly to text-only baselines, highlighting the challenging nature of our benchmark and suggesting promising directions for future work.

Prashant Pandey, Mrigank Raman, Sumanth Varambally et al.

Generalization of machine learning models trained on a set of source domains on unseen target domains with different statistics, is a challenging problem. While many approaches have been proposed to solve this problem, they only utilize source data during training but do not take advantage of the fact that a single target example is available at the time of inference. Motivated by this, we propose a method that effectively uses the target sample during inference beyond mere classification. Our method has three components - (i) A label-preserving feature or metric transformation on source data such that the source samples are clustered in accordance with their class irrespective of their domain (ii) A generative model trained on the these features (iii) A label-preserving projection of the target point on the source-feature manifold during inference via solving an optimization problem on the input space of the generative model using the learned metric. Finally, the projected target is used in the classifier. Since the projected target feature comes from the source manifold and has the same label as the real target by design, the classifier is expected to perform better on it than the true target. We demonstrate that our method outperforms the state-of-the-art Domain Generalization methods on multiple datasets and tasks.

Arindam Bhattacharya, Sumanth Varambally, Amitabha Bagchi et al.

We present Fast Random projection-based One-Class Classification (FROCC), an extremely efficient method for one-class classification. Our method is based on a simple idea of transforming the training data by projecting it onto a set of random unit vectors that are chosen uniformly and independently from the unit sphere, and bounding the regions based on separation of the data. FROCC can be naturally extended with kernels. We theoretically prove that FROCC generalizes well in the sense that it is stable and has low bias. FROCC achieves up to 3.1 percent points better ROC, with 1.2--67.8x speedup in training and test times over a range of state-of-the-art benchmarks including the SVM and the deep learning based models for the OCC task.

Prashant Pandey, Mrigank Raman, Sumanth Varambally et al.

Domain generalization (DG) deals with the problem of domain shift where a machine learning model trained on multiple-source domains fail to generalize well on a target domain with different statistics. Multiple approaches have been proposed to solve the problem of domain generalization by learning domain invariant representations across the source domains that fail to guarantee generalization on the shifted target domain. We propose a Generative Nearest Neighbor based Discrepancy Minimization (GNNDM) method which provides a theoretical guarantee that is upper bounded by the error in the labeling process of the target. We employ a Domain Discrepancy Minimization Network (DDMN) that learns domain agnostic features to produce a single source domain while preserving the class labels of the data points. Features extracted from this source domain are learned using a generative model whose latent space is used as a sampler to retrieve the nearest neighbors for the target data points. The proposed method does not require access to the domain labels (a more realistic scenario) as opposed to the existing approaches. Empirically, we show the efficacy of our method on two datasets: PACS and VLCS. Through extensive experimentation, we demonstrate the effectiveness of the proposed method that outperforms several state-of-the-art DG methods.