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Mausam

Mausam contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Artificial IntelligenceComputation and LanguageMachine LearningInformation RetrievalRobotics

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Published work

13 published item(s)

preprint2026arXiv

MDGYM: Benchmarking AI Agents on Molecular Simulations

The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to stress-test this claim; it requires translating physical intuition into syntactically and semantically correct input scripts, reasoning about initial and boundary conditions, diagnosing numerically unstable trajectories, and interpreting outputs against known physical behavior and laws. We introduce MDGYM, a benchmark of 169 expert-curated MD simulations spanning LAMMPS and GROMACS, two widely used MD packages, across three increasing difficulty levels. We evaluate three agentic frameworks -- Claude Code, Codex, and OpenHands -- with four LLMs, and find that all perform poorly: even the strongest agent solves only 21\% of easy-level tasks, with less than 10\% at higher difficulties. Trajectory analysis reveals a characteristic pattern of failure -- agents successfully invoke simulation machinery but produce physically unstable configurations, fabricate numerical outputs without executing the underlying computation, or abandon tasks prematurely rather than iterating through simulation-specific errors. These failure modes are qualitatively distinct from those observed in general software engineering benchmarks, indicating that fluent code generation does not transfer to grounded physical reasoning.

0 citations0 reviewsNo code linkedOpen access
preprint2023arXiv

A Solver-Free Framework for Scalable Learning in Neural ILP Architectures

There is a recent focus on designing architectures that have an Integer Linear Programming (ILP) layer within a neural model (referred to as Neural ILP in this paper). Neural ILP architectures are suitable for pure reasoning tasks that require data-driven constraint learning or for tasks requiring both perception (neural) and reasoning (ILP). A recent SOTA approach for end-to-end training of Neural ILP explicitly defines gradients through the ILP black box (Paulus et al. 2021) - this trains extremely slowly, owing to a call to the underlying ILP solver for every training data point in a minibatch. In response, we present an alternative training strategy that is solver-free, i.e., does not call the ILP solver at all at training time. Neural ILP has a set of trainable hyperplanes (for cost and constraints in ILP), together representing a polyhedron. Our key idea is that the training loss should impose that the final polyhedron separates the positives (all constraints satisfied) from the negatives (at least one violated constraint or a suboptimal cost value), via a soft-margin formulation. While positive example(s) are provided as part of the training data, we devise novel techniques for generating negative samples. Our solution is flexible enough to handle equality as well as inequality constraints. Experiments on several problems, both perceptual as well as symbolic, which require learning the constraints of an ILP, show that our approach has superior performance and scales much better compared to purely neural baselines and other state-of-the-art models that require solver-based training. In particular, we are able to obtain excellent performance in 9 x 9 symbolic and visual sudoku, to which the other Neural ILP solver is not able to scale.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

CEAR: Cross-Entity Aware Reranker for Knowledge Base Completion

Pre-trained language models (LMs) like BERT have shown to store factual knowledge about the world. This knowledge can be used to augment the information present in Knowledge Bases, which tend to be incomplete. However, prior attempts at using BERT for task of Knowledge Base Completion (KBC) resulted in performance worse than embedding based techniques that rely only on the graph structure. In this work we develop a novel model, Cross-Entity Aware Reranker (CEAR), that uses BERT to re-rank the output of existing KBC models with cross-entity attention. Unlike prior work that scores each entity independently, CEAR uses BERT to score the entities together, which is effective for exploiting its factual knowledge. CEAR achieves a new state of art for the OLPBench dataset.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

GoalNet: Inferring Conjunctive Goal Predicates from Human Plan Demonstrations for Robot Instruction Following

Our goal is to enable a robot to learn how to sequence its actions to perform tasks specified as natural language instructions, given successful demonstrations from a human partner. The ability to plan high-level tasks can be factored as (i) inferring specific goal predicates that characterize the task implied by a language instruction for a given world state and (ii) synthesizing a feasible goal-reaching action-sequence with such predicates. For the former, we leverage a neural network prediction model, while utilizing a symbolic planner for the latter. We introduce a novel neuro-symbolic model, GoalNet, for contextual and task dependent inference of goal predicates from human demonstrations and linguistic task descriptions. GoalNet combines (i) learning, where dense representations are acquired for language instruction and the world state that enables generalization to novel settings and (ii) planning, where the cause-effect modeling by the symbolic planner eschews irrelevant predicates facilitating multi-stage decision making in large domains. GoalNet demonstrates a significant improvement (51%) in the task completion rate in comparison to a state-of-the-art rule-based approach on a benchmark data set displaying linguistic variations, particularly for multi-stage instructions.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Knowledge Base Completion: Baseline strikes back (Again)

Knowledge Base Completion (KBC) has been a very active area lately. Several recent KBCpapers propose architectural changes, new training methods, or even new formulations. KBC systems are usually evaluated on standard benchmark datasets: FB15k, FB15k-237, WN18, WN18RR, and Yago3-10. Most existing methods train with a small number of negative samples for each positive instance in these datasets to save computational costs. This paper discusses how recent developments allow us to use all available negative samples for training. We show that Complex, when trained using all available negative samples, gives near state-of-the-art performance on all the datasets. We call this approach COMPLEX-V2. We also highlight how various multiplicative KBC methods, recently proposed in the literature, benefit from this train-ing regime and become indistinguishable in terms of performance on most datasets. Our work calls for a reassessment of their individual value, in light of these findings.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Matching Papers and Reviewers at Large Conferences

Peer-reviewed conferences, the main publication venues in CS, rely critically on matching highly qualified reviewers for each paper. Because of the growing scale of these conferences, the tight timelines on which they operate, and a recent surge in explicitly dishonest behavior, there is now no alternative to performing this matching in an automated way. This paper studies a novel reviewer-paper matching approach that was recently deployed in the 35th AAAI Conference on Artificial Intelligence (AAAI 2021), and has since been adopted (wholly or partially) by other conferences including ICML 2022, AAAI 2022, and IJCAI 2022. This approach has three main elements: (1) collecting and processing input data to identify problematic matches and generate reviewer-paper scores; (2) formulating and solving an optimization problem to find good reviewer-paper matchings; and (3) a two-phase reviewing process that shifts reviewing resources away from papers likely to be rejected and towards papers closer to the decision boundary. This paper also describes an evaluation of these innovations based on an extensive post-hoc analysis on real data -- including a comparison with the matching algorithm used in AAAI's previous (2020) iteration -- and supplements this with additional numerical experimentation.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Neural Models for Output-Space Invariance in Combinatorial Problems

Recently many neural models have been proposed to solve combinatorial puzzles by implicitly learning underlying constraints using their solved instances, such as sudoku or graph coloring (GCP). One drawback of the proposed architectures, which are often based on Graph Neural Networks (GNN), is that they cannot generalize across the size of the output space from which variables are assigned a value, for example, set of colors in a GCP, or board-size in sudoku. We call the output space for the variables as 'value-set'. While many works have demonstrated generalization of GNNs across graph size, there has been no study on how to design a GNN for achieving value-set invariance for problems that come from the same domain. For example, learning to solve 16 x 16 sudoku after being trained on only 9 x 9 sudokus. In this work, we propose novel methods to extend GNN based architectures to achieve value-set invariance. Specifically, our model builds on recently proposed Recurrent Relational Networks. Our first approach exploits the graph-size invariance of GNNs by converting a multi-class node classification problem into a binary node classification problem. Our second approach works directly with multiple classes by adding multiple nodes corresponding to the values in the value-set, and then connecting variable nodes to value nodes depending on the problem initialization. Our experimental evaluation on three different combinatorial problems demonstrates that both our models perform well on our novel problem, compared to a generic neural reasoner. Between two of our models, we observe an inherent trade-off: while the binarized model gives better performance when trained on smaller value-sets, multi-valued model is much more memory efficient, resulting in improved performance when trained on larger value-sets, where binarized model fails to train.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

PARE: A Simple and Strong Baseline for Monolingual and Multilingual Distantly Supervised Relation Extraction

Neural models for distantly supervised relation extraction (DS-RE) encode each sentence in an entity-pair bag separately. These are then aggregated for bag-level relation prediction. Since, at encoding time, these approaches do not allow information to flow from other sentences in the bag, we believe that they do not utilize the available bag data to the fullest. In response, we explore a simple baseline approach (PARE) in which all sentences of a bag are concatenated into a passage of sentences, and encoded jointly using BERT. The contextual embeddings of tokens are aggregated using attention with the candidate relation as query -- this summary of whole passage predicts the candidate relation. We find that our simple baseline solution outperforms existing state-of-the-art DS-RE models in both monolingual and multilingual DS-RE datasets.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

ToolTango: Common sense Generalization in Predicting Sequential Tool Interactions for Robot Plan Synthesis

Robots assisting us in environments such as factories or homes must learn to make use of objects as tools to perform tasks, for instance using a tray to carry objects. We consider the problem of learning commonsense knowledge of when a tool may be useful and how its use may be composed with other tools to accomplish a high-level task instructed by a human. Specifically, we introduce a novel neural model, termed TOOLTANGO, that first predicts the next tool to be used, and then uses this information to predict the next action. We show that this joint model can inform learning of a fine-grained policy enabling the robot to use a particular tool in sequence and adds a significant value in making the model more accurate. TOOLTANGO encodes the world state, comprising objects and symbolic relationships between them, using a graph neural network and is trained using demonstrations from human teachers instructing a virtual robot in a physics simulator. The model learns to attend over the scene using knowledge of the goal and the action history, finally decoding the symbolic action to execute. Crucially, we address generalization to unseen environments where some known tools are missing, but alternative unseen tools are present. We show that by augmenting the representation of the environment with pre-trained embeddings derived from a knowledge-base, the model can generalize effectively to novel environments. Experimental results show at least 48.8-58.1% absolute improvement over the baselines in predicting successful symbolic plans for a simulated mobile manipulator in novel environments with unseen objects. This work takes a step in the direction of enabling robots to rapidly synthesize robust plans for complex tasks, particularly in novel settings

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A Simple Yet Strong Pipeline for HotpotQA

State-of-the-art models for multi-hop question answering typically augment large-scale language models like BERT with additional, intuitively useful capabilities such as named entity recognition, graph-based reasoning, and question decomposition. However, does their strong performance on popular multi-hop datasets really justify this added design complexity? Our results suggest that the answer may be no, because even our simple pipeline based on BERT, named Quark, performs surprisingly well. Specifically, on HotpotQA, Quark outperforms these models on both question answering and support identification (and achieves performance very close to a RoBERTa model). Our pipeline has three steps: 1) use BERT to identify potentially relevant sentences independently of each other; 2) feed the set of selected sentences as context into a standard BERT span prediction model to choose an answer; and 3) use the sentence selection model, now with the chosen answer, to produce supporting sentences. The strong performance of Quark resurfaces the importance of carefully exploring simple model designs before using popular benchmarks to justify the value of complex techniques.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

IMoJIE: Iterative Memory-Based Joint Open Information Extraction

While traditional systems for Open Information Extraction were statistical and rule-based, recently neural models have been introduced for the task. Our work builds upon CopyAttention, a sequence generation OpenIE model (Cui et. al., 2018). Our analysis reveals that CopyAttention produces a constant number of extractions per sentence, and its extracted tuples often express redundant information. We present IMoJIE, an extension to CopyAttention, which produces the next extraction conditioned on all previously extracted tuples. This approach overcomes both shortcomings of CopyAttention, resulting in a variable number of diverse extractions per sentence. We train IMoJIE on training data bootstrapped from extractions of several non-neural systems, which have been automatically filtered to reduce redundancy and noise. IMoJIE outperforms CopyAttention by about 18 F1 pts, and a BERT-based strong baseline by 2 F1 pts, establishing a new state of the art for the task.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Large Scale Question Answering using Tourism Data

We introduce the novel task of answering entity-seeking recommendation questions using a collection of reviews that describe candidate answer entities. We harvest a QA dataset that contains 47,124 paragraph-sized real user questions from travelers seeking recommendations for hotels, attractions and restaurants. Each question can have thousands of candidate answers to choose from and each candidate is associated with a collection of unstructured reviews. This dataset is especially challenging because commonly used neural architectures for reasoning and QA are prohibitively expensive for a task of this scale. As a solution, we design a scalable cluster-select-rerank approach. It first clusters text for each entity to identify exemplar sentences describing an entity. It then uses a scalable neural information retrieval (IR) module to select a set of potential entities from the large candidate set. A reranker uses a deeper attention-based architecture to pick the best answers from the selected entities. This strategy performs better than a pure IR or a pure attention-based reasoning approach yielding nearly 25% relative improvement in Accuracy@3 over both approaches.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Symbolic Network: Generalized Neural Policies for Relational MDPs

A Relational Markov Decision Process (RMDP) is a first-order representation to express all instances of a single probabilistic planning domain with possibly unbounded number of objects. Early work in RMDPs outputs generalized (instance-independent) first-order policies or value functions as a means to solve all instances of a domain at once. Unfortunately, this line of work met with limited success due to inherent limitations of the representation space used in such policies or value functions. Can neural models provide the missing link by easily representing more complex generalized policies, thus making them effective on all instances of a given domain? We present SymNet, the first neural approach for solving RMDPs that are expressed in the probabilistic planning language of RDDL. SymNet trains a set of shared parameters for an RDDL domain using training instances from that domain. For each instance, SymNet first converts it to an instance graph and then uses relational neural models to compute node embeddings. It then scores each ground action as a function over the first-order action symbols and node embeddings related to the action. Given a new test instance from the same domain, SymNet architecture with pre-trained parameters scores each ground action and chooses the best action. This can be accomplished in a single forward pass without any retraining on the test instance, thus implicitly representing a neural generalized policy for the whole domain. Our experiments on nine RDDL domains from IPPC demonstrate that SymNet policies are significantly better than random and sometimes even more effective than training a state-of-the-art deep reactive policy from scratch.

0 citations0 reviewsNo code linkedOpen access