Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of structurally distinct replacement molecules represent two fundamentally different search problems. LLM-based molecular design agents typically perform the former, conducti...
Yanyi Su, Chenyan Wang, Yulei Gong et al.· 0 citations
Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-space orbital-learning framework that uses a lower-cost Perdew-Burke-Ernzerhof (PBE) calculation as both an energy baseline and a source of s...
Min-Sang Kang, Beom Seok Kang, Nikolai Argatoff et al.· 0 citations
Adversarial robustness distillation typically treats a robust teacher as a fixed knowledge source and transfers robustness to a compact student in a one-way manner. This paradigm terminates teacher-student interaction once the student is distilled, thereby discarding potentially useful feedback from the distilled stude...
Zhi Li, Hao Liu, Hong-Chen Yang et al.· 0 citations
RSE-Bench is introduced, to the authors' knowledge the first benchmark for evaluating skill self-evolution under ordinary, non-adversarial noise, and a method-agnostic framework supporting consistent noise injection and process diagnostics of actual exposure and skill updates is introduced.
Tao Yu, Zhong-Tian Luo, Yu-Chen Long et al.· 0 citations
Reach audiences
Advertise in front of researchers, engineers, and readers.
Neural networks operate naturally on finite-dimensional vectors, yet many problems require reasoning about higher-order objects such as distributions, functions, and graphs. Such objects capture relationships within a ground set and rarely admit an explicit compact representation. Moreover, we typically want a compact...
Radovan Halu\v{s}ka, Christopher Solinas, Nathan R. Sturtevant et al.· 0 citations
Vision-language models suffer significant accuracy drops under common corruptions. While test-time adaptation (TTA) successfully mitigates these shifts in CLIP-like contrastive models, its application to generative multimodal large language models (MLLMs) remains underexplored and uniquely challenging due to their sequ...
Mikolaj Piórczynski, Wojciech Masarczyk, Damian Sójka et al.· 0 citations
The growing interest in behavior foundation models, combined with recent advancements in generative modeling, has led to an appealing recipe for reinforcement learning from unlabeled data: pre-train a generative model to model occupancies, i.e., discounted state visitations, on reward-free trajectories, such that a pol...
Robin Uhrich, Marco Bagatella, N\'uria Armengol Urp\'i et al.· 0 citations
Population dynamics are often observed only as unpaired snapshots, which leave the evolution between measurements underdetermined. Second-order regularization can constrain it, but a penalty on the accelerations of sampled particles is a prior on joint particle paths, and different particle representations of the same...
Continual learning aims to acquire new knowledge while retaining previously learned knowledge. However, updating shared parameters when learning new tasks often overwrites existing knowledge, causing catastrophic forgetting. Memory replay methods mitigate catastrophic forgetting but rely on previous samples, raising pr...
Teif Aldaajani, Huda Hakami, Maha A. Thafar· 0 citations
As Large Language Models (LLMs) continue to scale, their energy consumption during inference has become a critical concern. While Autoregressive (AR) models are the industry standard, Diffusion Language Models (DLLMs) have emerged as a promising alternative capable of parallel token generation. In this paper, we perfor...
Memory-efficient subspace optimization has emerged as a practical approach to reducing the memory cost of LLM training while preserving optimization performance. Previous algorithms typically rely on the leading singular subspace of stochastic gradients, yet the gradient noise may dominate the subspace in later trainin...
Sifan Yang, Hongyi Tao, Dingzhi Yu et al.· 0 citations
Reward model overoptimization in RLHF is usually described as reward hacking. We recast it as rent-seeking: the policy, a firm, earns reward from a regulator, the proxy reward model, that true quality does not back. The lens turns overoptimization into measurable quantities, namely rent, a capture index and deadweight...
Zixiao Wang, Xingbo Du, Duzhen Zhang et al.· 0 citations
A machine-learning approach called CheMeleon provides a practical way to develop new drugs or other molecules with much less detailed, expensive experimentation.
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
MIT News · Artificial Intelligence· news.mit.eduOct 28, 2026
Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.
MIT News · Artificial Intelligence· news.mit.eduOct 27, 2026
Prabha Jha used her experience with MIT Open Learning’s program for senior executives to develop AI solutions for her employer, Verizon, and to write a book.
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.