MolEvolve: LLM-Guided Evolutionary Search for Interpretable Molecular Optimization

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning, bound by the similarity principle, often fails to capture these structural-activity discontinuities. To address this, we introduce MolEvolve, an evolutionary framework that reformulates molecular discovery as an autonomous, look-ahead planning problem. Unlike traditional methods that depend on human-engineered features or rigid prior knowledge, MolEvolve leverages a Large Language Model (LLM) to actively explore and evolve a library of executable chemical symbolic operations. By utilizing the LLM to cold start and an Monte Carlo Tree Search (MCTS) engine for test-time planning with external tools (e.g. RDKit), the system self-discovers optimal trajectories autonomously. This process evolves transparent reasoning chains that translate complex structural transformations into actionable, human-readable chemical insights. Experimental results demonstrate that MolEvolve's autonomous search not only evolves transparent, human-readable chemical insights, but also outperforms baselines in both property prediction and molecule optimization tasks.

PacTrain: Pruning and Adaptive Sparse Gradient Compression for Efficient Collective Communication in Distributed Deep Learning

Large-scale deep neural networks (DNN) exhibit excellent performance for various tasks. As DNNs and datasets grow, distributed training becomes extremely time-consuming and demands larger clusters. A main bottleneck is the resulting gradient aggregation overhead. While gradient compression and sparse collective communication techniques are commonly employed to alleviate network load, many gradient compression schemes do not achieve acceleration of the training process while also preserving accuracy. This paper introduces PacTrain, a novel framework that accelerates distributed training by combining pruning with sparse gradient compression. Active pruning of the neural network makes the model weights and gradients sparse. By ensuring the global knowledge of the gradient sparsity among all distributed training workers, we can perform lightweight compression communication without harming accuracy. We show that the PacTrain compression scheme achieves a near-optimal compression strategy while remaining compatible with the all-reduce primitive. Experimental evaluations show that PacTrain improves training throughput by 1.25 to 8.72 times compared to state-of-the-art compression-enabled systems for representative vision and language models training tasks under bandwidth-constrained conditions.