Adithya Balachandran

Minghao Guo, Veronika Thost, Samuel W Song et al.

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are faced with a common challenge in practice: Labeled data are limited by the cost of manual extraction from literature and laborious experimentation. In this work, we propose a data-efficient property predictor by utilizing a learnable hierarchical molecular grammar that can generate molecules from grammar production rules. Such a grammar induces an explicit geometry of the space of molecular graphs, which provides an informative prior on molecular structural similarity. The property prediction is performed using graph neural diffusion over the grammar-induced geometry. On both small and large datasets, our evaluation shows that this approach outperforms a wide spectrum of baselines, including supervised and pre-trained graph neural networks. We include a detailed ablation study and further analysis of our solution, showing its effectiveness in cases with extremely limited data. Code is available at https://github.com/gmh14/Geo-DEG.

Hengzhi Li, Justin Zhang, Brendon Jiang et al.

Puzzlehunts are a genre of complex, multi-step puzzles lacking well-defined problem definitions. In contrast to conventional reasoning benchmarks consisting of tasks with clear instructions and constrained environments, puzzlehunts requires discovering the underlying problem structure from multimodal evidence and iterative reasoning, mirroring real-world domains such as scientific discovery, exploratory data analysis, or investigative problem-solving. Despite progress in foundation models, their performance on open-ended settings remains largely untested. We introduce PuzzleWorld, a comprehensive benchmark of 667 puzzlehunt-style problems designed to assess step-by-step, open-ended, and creative multimodal reasoning. Each puzzle is annotated with the final solution, detailed reasoning traces, and cognitive skill labels, enabling holistic benchmarking and fine-grained diagnostic analysis. Most state-of-the-art models achieve only 1-4% final answer accuracy. On PuzzleWorld, the best model solves only 18% of puzzles and reaches 40% stepwise accuracy, matching human puzzle novices but falling significantly behind puzzle enthusiasts. To demonstrate the value of our reasoning annotations, we show that fine-tuning a small model on reasoning traces boosts stepwise accuracy from 4% to 11%, which translates to improvements in downstream visual reasoning tasks. Our detailed error analysis reveals that current models exhibit myopic reasoning, are bottlenecked by the limitations of language-based inference, and lack sketching capabilities crucial for visual and spatial reasoning. We release PuzzleWorld at https://github.com/MIT-MI/PuzzleWorld to support future work on building more general, open-ended, and creative reasoning systems.

Wenyuan Zhao, Adithya Balachandran, Chao Tian et al.

The study of multimodality has garnered significant interest in fields where the analysis of interactions among multiple information sources can enhance predictive modeling, data fusion, and interpretability. Partial information decomposition (PID) has emerged as a useful information-theoretic framework to quantify the degree to which individual modalities independently, redundantly, or synergistically convey information about a target variable. However, existing PID methods depend on optimizing over a joint distribution constrained by estimated pairwise probability distributions, which are costly and inaccurate for continuous and high-dimensional modalities. Our first key insight is that the problem can be solved efficiently when the pairwise distributions are multivariate Gaussians, and we refer to this problem as Gaussian PID (GPID). We propose a new gradient-based algorithm that substantially improves the computational efficiency of GPID based on an alternative formulation of the underlying optimization problem. To generalize the applicability to non-Gaussian data, we learn information-preserving encoders to transform random variables of arbitrary input distributions into pairwise Gaussian random variables. Along the way, we resolved an open problem regarding the optimality of joint Gaussian solutions for GPID. Empirical validation in diverse synthetic examples demonstrates that our proposed method provides more accurate and efficient PID estimates than existing baselines. We further evaluate a series of large-scale multimodal benchmarks to show its utility in real-world applications of quantifying PID in multimodal datasets and selecting high-performing models.