Ajnabiul Hoque, Manajit Das, Mayank Baranwal et al.
A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such mechanisms is crucial for designing and discovering new reactions. One of the currently available methods to probe CRMs is quantum mechanical (QM) computations. The resource-intensive nature of QM methods and the scarcity of mechanism-based datasets motivated us to develop reliable ML models for predicting mechanisms. In this study, we created a comprehensive dataset with seven distinct classes, each representing uniquely characterized elementary steps. Subsequently, we developed an interpretable attention-based GNN that achieved near-unity and 96% accuracy, respectively for reaction step classification and the prediction of reactive atoms in each such step, capturing interactions between the broader reaction context and local active regions. The near-perfect classification enables accurate prediction of both individual events and the entire CRM, mitigating potential drawbacks of Seq2Seq approaches, where a wrongly predicted character leads to incoherent CRM identification. In addition to interpretability, our model adeptly identifies key atom(s) even from out-of-distribution classes. This generalizabilty allows for the inclusion of new reaction types in a modular fashion, thus will be of value to experts for understanding the reactivity of new molecules.
Hardik Meisheri, Somjit Nath, Mayank Baranwal et al.
Most existing literature on supply chain and inventory management consider stochastic demand processes with zero or constant lead times. While it is true that in certain niche scenarios, uncertainty in lead times can be ignored, most real-world scenarios exhibit stochasticity in lead times. These random fluctuations can be caused due to uncertainty in arrival of raw materials at the manufacturer's end, delay in transportation, an unforeseen surge in demands, and switching to a different vendor, to name a few. Stochasticity in lead times is known to severely degrade the performance in an inventory management system, and it is only fair to abridge this gap in supply chain system through a principled approach. Motivated by the recently introduced delay-resolved deep Q-learning (DRDQN) algorithm, this paper develops a reinforcement learning based paradigm for handling uncertainty in lead times (\emph{action delay}). Through empirical evaluations, it is further shown that the inventory management with uncertain lead times is not only equivalent to that of delay in information sharing across multiple echelons (\emph{observation delay}), a model trained to handle one kind of delay is capable to handle delays of another kind without requiring to be retrained. Finally, we apply the delay-resolved framework to scenarios comprising of multiple products subjected to stochasticity in lead times, and elucidate how the delay-resolved framework negates the effect of any delay to achieve near-optimal performance.
Manajit Das, Ajnabiul Hoque, Mayank Baranwal et al.
Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep learning (DL) alternatives ignore key intermediates and mechanistic steps and often suffer from hallucinations. We present DeepMech, an interpretable graph-based DL framework employing atom- and bond-level attention, guided by generalized templates of mechanistic operations (TMOps), to generate CRMs. Trained on our curated ReactMech dataset (~30K CRMs with 100K atom-mapped and mass-balanced elementary steps), DeepMech achieves 98.98+/-0.12% accuracy in predicting elementary steps and 95.94+/-0.21% in complete CRM tasks, besides maintaining high fidelity even in out-of-distribution scenarios as well as in predicting side and/or byproducts. Extension to multistep CRMs relevant to prebiotic chemistry, demonstrates the ability of DeepMech in effectively reconstructing pathways from simple primordial substrates to complex biomolecules such as serine and aldopentose. Attention analysis identifies reactive atoms/bonds in line with chemical intuition, rendering our model interpretable and suitable for reaction design.
Aditya Kapoor, Kale-ab Tessera, Mayank Baranwal et al.
Credit assignmen, disentangling each agent's contribution to a shared reward, is a critical challenge in cooperative multi-agent reinforcement learning (MARL). To be effective, credit assignment methods must preserve the environment's optimal policy. Some recent approaches attempt this by enforcing return equivalence, where the sum of distributed rewards must equal the team reward. However, their guarantees are conditional on a learned model's regression accuracy, making them unreliable in practice. We introduce Temporal-Agent Reward Redistribution (TAR$^2$), an approach that decouples credit modeling from this constraint. A neural network learns unnormalized contribution scores, while a separate, deterministic normalization step enforces return equivalence by construction. We demonstrate that this method is equivalent to a valid Potential-Based Reward Shaping (PBRS), which guarantees the optimal policy is preserved regardless of model accuracy. Empirically, on challenging SMACLite and Google Research Football (GRF) benchmarks, TAR$^2$ accelerates learning and achieves higher final performance than strong baselines. These results establish our method as an effective solution for the agent-temporal credit assignment problem.
Aditya Kapoor, Sushant Swamy, Kale-ab Tessera et al.
In multi-agent environments, agents often struggle to learn optimal policies due to sparse or delayed global rewards, particularly in long-horizon tasks where it is challenging to evaluate actions at intermediate time steps. We introduce Temporal-Agent Reward Redistribution (TAR$^2$), a novel approach designed to address the agent-temporal credit assignment problem by redistributing sparse rewards both temporally and across agents. TAR$^2$ decomposes sparse global rewards into time-step-specific rewards and calculates agent-specific contributions to these rewards. We theoretically prove that TAR$^2$ is equivalent to potential-based reward shaping, ensuring that the optimal policy remains unchanged. Empirical results demonstrate that TAR$^2$ stabilizes and accelerates the learning process. Additionally, we show that when TAR$^2$ is integrated with single-agent reinforcement learning algorithms, it performs as well as or better than traditional multi-agent reinforcement learning methods.