Chemical language models (CLMs) are trained with linearized representations such as SMILES, yet it remains unclear which chemically meaningful substructures they encode. To foster a better understanding of CLMs, we conduct a systematic study and probe for 78 molecular substructures across eight pre-trained and six randomly initialized models. We furthermore study how fine-tuning on chemical downstream tasks affects the learned representations of molecular substructures. Our results show that pre-training generally improves molecular structure awareness of CLMs, particularly in the upper layers. Moreover, randomly initialized models already encode ring structures well in the first layer. Our analysis on two chemical downstream tasks further reveals that, interestingly, fine-tuning affects task-relevant molecular substructures more than others, indicating that the changes in the representations follow chemical theory.
Developing Automatic Speech Recognition (ASR) for morphologically rich, low-resource languages such as Assamese is challenging due to insufficient annotated speech data. The pretrained Whisper model performs poorly on Assamese speech recognition tasks. This paper presents a contr…
We formulate reinforcement learning (RL) in continuous time with discrete state spaces and possibly arbitrary action spaces via a stochastic control approach, where the state dynamics are modeled as a controlled continuous-time Markov chain (CTMC). We consider policy optimization…
A tokenizer fixed at the start of pre-training allocates vocabulary in proportion to the pre-training corpus, reflecting the deployment priorities at that time. When those priorities shift, languages added later are split into many more tokens per word, which can raise latency, c…
Distributed Fine-Tuning (DFT) of large-scale Foundation Models (FMs) on resource-constrained edge devices is limited by local compute constraints and communication overhead. Parallel Split Learning (PSL) reduces client-side computation by keeping few model layers on each client a…
Federated fine-tuning is bottlenecked by communication: FedAvg and pseudo-gradient schemes transmit a payload that scales with the model, and gradient compression shrinks it by only a constant factor. We take a different lever. Mapping networks generate a network's weights from a…
Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows. Active learning can reduce this cost, but standard…