Arjun Verma

Raja Sekhar Pappala, Shreyas Vinaya Sathyanarayana, Ronit Kumar Choudhary et al.

Single-step retrosynthesis needs both accurate first-ranked suggestions and candidate lists that are rich enough for downstream selection. We study this as a proposal-selection decomposition. Our system, RETROSPECT, combines a single Transformer proposal model, which we call the ChemAlign Transformer, with a LambdaMART reranker over structural, reaction-template, upstream-score, and optional DFT-derived descriptors. The generator is trained with hybrid root-aligned and random SMILES augmentation, Pre-LayerNorm, tied embeddings, exponential moving average weights, and a differentiable atom-balance auxiliary loss. On the full USPTO-50K test set of 5,007 reactions, the generator reaches 55.00% top-1 and 86.18% top-10 exact-match accuracy with 99.86% top-1 validity. On the merged candidate-pool benchmark used for reranking, which contains 5,007 test products and about 111 candidates per product, a LambdaMART model trained on the structural feature set reaches 59.4% top-1 with 0.7171 mean reciprocal rank. Feature ablations show that upstream proposal score and template-frequency statistics provide most of the reranking signal, while DFT and reaction-center DFT features provide smaller and less consistent gains. These results support a modular view of retrosynthesis: stronger single-model proposal and learned candidate selection are complementary, and the proposal model can serve as a drop-in component for ensemble systems such as RetroChimera (Maziarz et al., 2024)

Elizabeth G. Campolongo, Yuan-Tang Chou, Ekaterina Govorkova et al.

Scientific discoveries are often made by finding a pattern or object that was not predicted by the known rules of science. Oftentimes, these anomalous events or objects that do not conform to the norms are an indication that the rules of science governing the data are incomplete, and something new needs to be present to explain these unexpected outliers. The challenge of finding anomalies can be confounding since it requires codifying a complete knowledge of the known scientific behaviors and then projecting these known behaviors on the data to look for deviations. When utilizing machine learning, this presents a particular challenge since we require that the model not only understands scientific data perfectly but also recognizes when the data is inconsistent and out of the scope of its trained behavior. In this paper, we present three datasets aimed at developing machine learning-based anomaly detection for disparate scientific domains covering astrophysics, genomics, and polar science. We present the different datasets along with a scheme to make machine learning challenges around the three datasets findable, accessible, interoperable, and reusable (FAIR). Furthermore, we present an approach that generalizes to future machine learning challenges, enabling the possibility of large, more compute-intensive challenges that can ultimately lead to scientific discovery.

Sandeep Reddy, Kabir Khan, Rohit Patil et al.

Large language models (LLMs) are limited by substantial computational cost. We introduce a "computational economics" framework that treats an LLM as an internal economy of resource-constrained agents (attention heads and neuron blocks) that must allocate scarce computation to maximize task utility. First, we show empirically that when computation is scarce, standard LLMs reallocate attention toward high-value tokens while preserving accuracy. Building on this observation, we propose an incentive-driven training paradigm that augments the task loss with a differentiable computation cost term, encouraging sparse and efficient activations. On GLUE (MNLI, STS-B, CoLA) and WikiText-103, the method yields a family of models that trace a Pareto frontier and consistently dominate post-hoc pruning; for a similar accuracy we obtain roughly a forty percent reduction in FLOPS and lower latency, together with more interpretable attention patterns. These results indicate that economic principles offer a principled route to designing efficient, adaptive, and more transparent LLMs under strict resource constraints.